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Benzalacetone
Cas No: 122-57-6
No Data 1 Gram 1 Metric Ton/Day Dayang Chem (Hangzhou) Co.,Ltd. Contact Supplier
TC-BAR 99% CAS NO.122-57-6
Cas No: 122-57-6
No Data 1 Gram 100 Metric Ton/Month Wuhan Pinestone Fortune International Trading Co., Ltd. Contact Supplier
High purity Various Specifications Benzalacetone CAS:122-57-6
Cas No: 122-57-6
USD $ 100.0-500.0 / Gram 1 Gram 99999 Gram/Year Hangzhou Dingyan Chem Co., Ltd Contact Supplier
Factory Supply 4-phenylbutenone
Cas No: 122-57-6
No Data 1 1 Ality Chemical Corporation Contact Supplier
(E)-4-phenyl-3-buten-2-one
Cas No: 122-57-6
No Data 10 Milligram Amadis Chemical Co., Ltd. Contact Supplier
Benzalacetone
Cas No: 122-57-6
USD $ 1.0-1.0 / Kilogram 1 Kilogram 2000 Metric Ton/Year Henan Sinotech Import&Export Corporation Contact Supplier
Benzalacetone 122-57-6
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Manufacturer supply CAS 122-57-6 with best quality
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Benzalacetone Good Quality China Factory Supply 99%CAS122-57-6
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No Data 1 Kilogram 10 Metric Ton/Month Shanghai CRM New Material Technology Co., LTD Contact Supplier
benzylideneacetone/ CAS:122-57-6/raw material/ high-quality
Cas No: 122-57-6
USD $ 2.0-3.0 / Kilogram 25 Kilogram 1 Metric Ton/Month Hubei DiBo chemical co., LTD Contact Supplier

122-57-6 Usage

Flavorants

Our GB2760-1996 provisions temporarily allow benzalacetone as a food spice, it is used to modulate sweet pea, cocoa, nuts, cherries, fruit flavor aroma, also used as floral flavor variable swap and anti-propellant, because of the stimulating effect on the skin, it is generally not used in cosmetics. Also benzalacetone can also be used as a mordant, fixing agent and preparation galvanized credit agent in dyeing industry. Credit agent is an organic compound capable of producing bright and leveling effect. Usually it contains aromatic aldehydes or ketones and certain heterocyclic aromatic aldehydes, ie coumarin, vanillin, benzalacetone, its molecular structure contains a carbonyl group, just keeps this structure intact, substituting various substituents, it can produce many kinds of compounds having light effects. Among these, benzalacetone displays best effects, domestic commercial additives are mostly based on such benzalacetone predominating brightener. The most commonly used method is based on the preparation of benzaldehyde and acetone as raw materials, to carry out the Claisen reaction, in the presence of a base (sodium hydroxide or sodium carbonate), aldehydes and ketones condensate, after completing the reaction, diluted hydrochloric acid is added and adjusted to pH = 6-7, set still for stratification, the upper yellow oil is separated, in order to maximize the yield, the lower layer is extracted with benzene, the extract is dried after recovery of benzene, and the oil is combined, then washed with water, separate the oil , bleached with activated carbon, filtered, and purified by vacuum steam distillation, cooled and crystallized, to get crude benzalacetone . Benzalacetone is also known as 4-phenyl-3-butene-2-one, dibenzylideneacetone, cinnamyl methyl ketone, benzal acetone, methyl styryl ketone. The product abtained by vacuum distillation system is colorless to pale yellow shiny lamellae. It owns sweet pea fragrance and spicy and pungent flavor, changes to deep color exposed in light, combustible, prolonged heat leading to decomposition. Naturally it presents in hydrolyzed soy protein. The formations include cis and trans. Relative molecular mass is 146.19. The relative density is 1.0076 (47.3 ℃). The freezing point is 39 ℃, the melting point is 42 ℃. The boiling point is 261 ℃, 211 ℃ (26.664 × 103Pa), 187.8 ℃ (13.332 × 103Pa), 161.3 ℃ (5.333 × 103Pa), 143.8 ℃ (2.666 × 103Pa), 127.4 ℃ (1.333 × 103Pa), 112.2 ℃ (0.666 × 103Pa ), 81.7 ℃ (0.133 × 103Pa). The refractive index is 1.5836 (45.9 ℃). It is slightly soluble in water and petroleum ether, slightly soluble in benzene, soluble in ethanol, benzene, ether, chloroform and sulfuric acid. It displays a reddish color while reacting with sulfuric acid, this feature can be used to detect the product.

Toxicity

It can be safely used in food (FDA, §172.515,2000).

Application limitation

FEMA (mg/kg): Soft drinks 0.82 ; cold drinks 0.84; confectionery 3.7; bakery 4.5;jelly and pudding 2.1 ; shortening 0.20.

Chemical Properties

It is colorless crystals. It has a coumarin odor. It is soluble in alcohol, ether, benzene and chloroform, slightly soluble in water and petroleum ether.

Uses

1. It is used for the preparation of spices and galvanized brightener. 2. GB 2760--1996 allows it used as food with spices. Formulated balm, cherries, grapes, berries, anise-based and other flavors for temporary . 3. This product is used as galvanized additives, coating materials to increase the brightness. The dyeing industry uses it as a mordant in dyeing agent to improve the uniformity and firmness, also it can be used for the preparation of spices and flavoring agents. 4. 4-phenyl-butene (3)one-2 is one rodenticide warfarin intermediates. 5. As an aromatic organic substance, it is the most widely superior light additive in acid zinc plating process , in the potassium chloride, ammonium plating process, it can get bright coating in a very wide current density and the temperature range, play a good effect on the coating of the internal stress, anti-corrosion ability. This product is also available anti volatile agent for spices, mordant and fixing agent in dyeing industry, it can also be used to prepare spices flavoring agent. 6. Organic synthesis intermediates. It can be used as a spice anti propellant. In dyeing industry,it is used as mordant , fixing agent, it is used for the preparation of spices or flavoring agents, and preparation for galvanized credit agent.

Production method

Using Benzaldehyde for raw materials, and carrying out condensation reaction with acetone . Benzaldehyde and acetone, mixed with water, cooled slowly, added 10% sodium hydroxide solution, the temperature controlled at 25-31°C, After the addition, the stirring was continued for 1h. Then diluted hydrochloric acid was added to pH 6-7, set still for 1h, isolated as a yellow oil. Lower layer was extracted with benzene, the extract and oil were combined, washed twice with water, after the separation the layer of water, recovered benzene, and then dried over calcium chloride, dry decolorizing charcoal was added , filtered and the filtrate vacuum distillation derived products. . Fixed material consumption : benzaldehyde 1700kg/t, acetone 2900kg/t, caustic soda (40%) 500kg/t.

Chemical Properties

Yellow Solid

Chemical Properties

4-Phenyl-3-buten-2-one has a sweet, floral, creamy, pungent odor reminiscent of coumarin and rhubarb with a sweet, pungent flavor. It is not very stable.

Occurrence

Reported found in hydrolyzed soy protein, soybeans and Virginia tobacco.

Uses

Benzylideneacetone is used chiefly as a scent in the manufacture of perfume, drugs & electroplating.

Uses

brightener in acid zinc electroplating,also used as an organic synthesis intermediate in flavor and fragrance, pharmaceutical industries

Uses

In perfumery, organic syntheses.

Definition

ChEBI: An enone in which a phenyl ring is attached to the beta-carbon atom of but-3-en-2-one. Although both cis- and trans-isomers are possible for the alpha,beta-unsaturated ket ne, only the trans-isomer is observed.

Preparation

By condensing benzaldehyde and acetone in the presence of an alkaline condensing agent.

Aroma threshold values

Aroma characteristics at 1.0%: sweet, fruity and jamy cherry-like, aldehydic cinnamon spicy, herbal, anisic, balsamic, toasted almond nutty and woody with slight powdery vanilla nuances.

Taste threshold values

Taste characteristics at 5 to 10 ppm: aldehydic, coumarinic and balsamic, slightly nutty, floral and fruity with woody nuances.

Synthesis Reference(s)

The Journal of Organic Chemistry, 58, p. 5595, 1993 DOI: 10.1021/jo00073a011Tetrahedron Letters, 28, p. 913, 1987 DOI: 10.1016/S0040-4039(00)95872-6

General Description

trans- 4-Phenyl-3-buten-2-one is substrate for glutathione transferase. It reacts with methyl- and benzylguanidine to yield aromatic N2-substituted 2-pyrimidinamines.

Biochem/physiol Actions

Taste at 5-10 ppm

Safety Profile

Poison by intravenous route. Moderately toxic by intraperitoneal route. A skin irritant. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.

Purification Methods

Crystallise it from pet ether (b 40-60o), or distil it (b 137-142o /16mm). [Beilstein 7 IV 1003.]
InChI:InChI=1/C10H11O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

122-57-6 Well-known Company Product Price

Brand (Code)Product description CAS number Packaging Price Detail
Alfa Aesar (A13537)  Benzylideneacetone, 98+%    122-57-6 250g 241.0CNY Detail
Alfa Aesar (A13537)  Benzylideneacetone, 98+%    122-57-6 1000g 662.0CNY Detail
Alfa Aesar (A13537)  Benzylideneacetone, 98+%    122-57-6 5000g 1708.0CNY Detail

122-57-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name benzylideneacetone

1.2 Other means of identification

Product number -
Other names ACETOCINNAMONE

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:122-57-6 SDS

122-57-6Synthetic route

4-phenylbut-3-en-2-ol
17488-65-2

4-phenylbut-3-en-2-ol

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With dicarbonyl-(2,4-bis(trimethylsilyl)bicyclo[3.3.0]nona-1,4-dien-3-one)[acetonitrile]iron; acetone at 90℃; for 18h; Opppenauer oxidation; Inert atmosphere;99%
With aluminum oxide; potassium permanganate In neat (no solvent) for 0.05h;97%
With benzyltriphenylphosphonium peroxymonosulfate for 0.0833333h; Oxidation;97%
2-Methyl-2-((E)-styryl)-[1,3]dithiane
29833-94-1

2-Methyl-2-((E)-styryl)-[1,3]dithiane

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With dihydrogen peroxide; niobium pentachloride; sodium iodide In water; ethyl acetate at 20℃; for 0.25h;98%
With iron(III)-acetylacetonate; dihydrogen peroxide; sodium iodide In water; ethyl acetate at 20℃; for 0.2h;95%
With antimonypentachloride In dichloromethane at 0℃; for 0.166667h;75%
With oxygen; 2,4,6-tris(p-chlorophenyl)pyrylium perchlorate In dichloromethane for 1.5h; Irradiation;50%
With methyltriphenylphosphonium tribromide; water 1.) THF, 3 h, room temperature; Yield given. Multistep reaction;
bromobenzene
108-86-1

bromobenzene

methyl vinyl ketone
78-94-4

methyl vinyl ketone

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 110℃; for 20h; Heck Reaction; Green chemistry;90%
With tris-(dibenzylideneacetone)dipalladium(0); tetrabutyl-ammonium chloride; sodium hydrogencarbonate In N,N-dimethyl-formamide at 100℃; for 4h; Heck Reaction; Microwave irradiation; Inert atmosphere;
benzaldehyde
100-52-7

benzaldehyde

acetone
67-64-1

acetone

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With sodium hydroxide In water Aldol Condensation;96%
With N,N-dimethyl-cyclohexanamine In water at 70℃; for 24h; Aldol Condensation; Green chemistry;94%
With C66H78O6(6-)*6Na(1+) at 55℃; for 1h; Reagent/catalyst;93.5%
methyl vinyl ketone
78-94-4

methyl vinyl ketone

chlorobenzene
108-90-7

chlorobenzene

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 110℃; for 20h; Heck Reaction; Green chemistry;70%
4-Hydroxy-4-methyl-2-pentanone
123-42-2

4-Hydroxy-4-methyl-2-pentanone

benzaldehyde
100-52-7

benzaldehyde

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With [1,3-bis(2,6-di-isopropylphenyl)imidazol-2-ylidene]copper(I) chloride; sodium t-butanolate In toluene at 20℃; for 3h; Aldol Condensation; Schlenk technique; Inert atmosphere;90%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With hydrogen; triethyl phosphite In isopropyl alcohol at 100℃; under 6000.6 Torr; for 24h; Glovebox; chemoselective reaction;89%
With carbon monoxide In tetrahydrofuran; water at 110℃; under 6840.46 Torr; for 12h; Autoclave; chemoselective reaction;86%
iodobenzene
591-50-4

iodobenzene

methyl vinyl ketone
78-94-4

methyl vinyl ketone

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With sodium carbonate; [1,1'-biphenyl]-4-yl(4-([1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)methanone; palladium dichloride In water; N,N-dimethyl-formamide at 80℃; for 8h; Heck Reaction; Sealed tube; stereoselective reaction;94%
With palladium diacetate; sodium hydrogencarbonate In water; N,N-dimethyl-formamide at 120℃; under 375.038 - 2250.23 Torr; for 1h; Reagent/catalyst; Temperature; Heck Reaction; Microwave irradiation;81%
With C33H33N2(1+)*Cl(1-); palladium diacetate; potassium carbonate In water; N,N-dimethyl-formamide for 2h; Heck Reaction; Inert atmosphere; Sealed tube; Heating;79%
benzaldehyde
100-52-7

benzaldehyde

acetone
67-64-1

acetone

A

1,5-diphenyl-1,4-pentadiene-3-one
538-58-9

1,5-diphenyl-1,4-pentadiene-3-one

B

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With diethyl ether; magnesium bromide-butylate
With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine at 60℃; for 0.5h; Inert atmosphere;
With chromium(VI) oxide at 56℃; for 10h;
Aldol Condensation;
With sodium dodecyl-sulfate; sodium hydroxide In water at 40℃; for 4h; Solvent; Claisen-Schmidt Condensation; Sealed tube;
benzaldehyde
100-52-7

benzaldehyde

acetone
67-64-1

acetone

A

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

B

3-methyl-5-phenyl-2-cyclohexen-1-one
5337-88-2

3-methyl-5-phenyl-2-cyclohexen-1-one

Conditions
ConditionsYield
With tris(acetonitrile)(η5-pentamethylcyclopentadienyl)rhodium(III) hexafluoroantimonate; rac-methylbenzylamine; silver carbonate at 80℃; for 24h; Robinson Annulation; Sealed tube;A 10%
B 65%
With tris(acetonitrile)(η5-pentamethylcyclopentadienyl)rhodium(III) hexafluoroantimonate; rac-methylbenzylamine; silver carbonate at 80℃; for 14h; Robinson Annulation; Sealed tube;A 42%
B 40%
4-phenyl-3-butyne-2-one
1817-57-8

4-phenyl-3-butyne-2-one

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With palladium Hydrogenation;
Multi-step reaction with 2 steps
1: hydroxylamine-O-sulphonic acid / H2O / 0.58 h / 0 °C
2: H3C-COONa, K2Te / 4 h / Ambient temperature
View Scheme
With formic acid; [1,3-bis(2,4,6-trimethylphenyl)imidazol]-2-ylidene; triethylamine; [Pd(1,4-di-t-butyl-1,4-diazabutadiene)(maleic anhydride)] In para-xylene; acetonitrile for 24h; Heating;
With hydrogen under 760.051 Torr; Reagent/catalyst;
benzalacetone oxime
2887-98-1

benzalacetone oxime

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With copper(II) sulfate In tetrahydrofuran; methanol; water for 28h; Heating;95%
With benzyltriphenylphosphonium peroxodisulfate In acetonitrile for 0.75h; Oxidation; Heating;90%
With KMnO4/alumina at 50℃; for 0.166667h;87%
With aluminium trichloride; butyltriphenylphosphonium dichromate In chloroform for 0.75h; Oxidation; Heating;70%
With gold(III) tribromide; dimethylglyoxal In ethanol; water at 60℃; for 15h; pH=7;91 %Spectr.
2-hydroxy-3-butene
598-32-3

2-hydroxy-3-butene

phenylboronic acid
98-80-6

phenylboronic acid

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
Stage #1: 2-hydroxy-3-butene With oxygen; palladium diacetate In N,N-dimethyl-formamide at 90℃; under 760.051 Torr; for 4h; Green chemistry;
Stage #2: phenylboronic acid With 2.9-dimethyl-1,10-phenanthroline In N,N-dimethyl-formamide at 90℃; for 18h; Heck Reaction; Green chemistry;
85%
Conditions
ConditionsYield
With Arabidopsis thaliana berberine bridge enzyme-like protein 15 L182V; oxygen In dimethyl sulfoxide at 30℃; for 24h; pH=7.0; Reagent/catalyst; Enzymatic reaction; enantioselective reaction;A 42 %Chromat.
B 58 %Chromat.
1-phenylbut-2-yn-1-ol
32398-66-6

1-phenylbut-2-yn-1-ol

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With KSF clay for 0.0833333h; Irradiation; microwave irradiation;92%
With [Ag{μ2-N,S-(1,3,5-triaza-7-phosphaadamantane)=NP(=S)(OEt)2}]x[SbF6]x In water at 160℃; for 1h; Microwave irradiation;90%
4-Phenyl-4-phenylsulfanyl-butan-2-one
22956-11-2

4-Phenyl-4-phenylsulfanyl-butan-2-one

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With diiodomethane; diethylzinc; trifluoroacetic acid In dichloromethane at 0℃;95%
benzaldehyde
100-52-7

benzaldehyde

acetone
67-64-1

acetone

A

(4S)-4-hydroxy-4-phenylbutan-2-one
5381-93-1, 86734-67-0, 86734-69-2, 127707-68-0

(4S)-4-hydroxy-4-phenylbutan-2-one

B

(4R)-4-hydroxy-4-phenylbutan-2-one
5381-93-1, 86734-69-2, 127707-68-0, 86734-67-0

(4R)-4-hydroxy-4-phenylbutan-2-one

C

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With 1H-imidazole at 20℃; under 45004.5 Torr; Aldol Addition; Flow reactor; Sonication; stereoselective reaction;A n/a
B n/a
C 13%
L-proline In various solvent(s) at 20℃; for 20h; Product distribution; Further Variations:; Solvents; catalyst amounts;
With 5-[(2S)-pyrrolidine-2-yl]-1H-tetrazole In dimethyl sulfoxide at 60℃; for 0.5h; Aldol condensation; microreactor; optical yield given as %ee; enantioselective reaction;A n/a
B n/a
C 18 %Spectr.
With Zn(2+)*C8H5NO4(2-)*2C5H9NO2 In dimethyl sulfoxide at 40℃; for 96h; Catalytic behavior; Reagent/catalyst; Temperature; Aldol Addition; Green chemistry; Optical yield = 73 %ee; enantioselective reaction;
Stage #1: acetone With L-proline In chloroform; dimethyl sulfoxide at 0℃; for 0.5h; Aldol Addition; Sealed tube;
Stage #2: benzaldehyde In chloroform; dimethyl sulfoxide at 0℃; for 96h; Concentration; Time; Temperature; Solvent; Aldol Addition; Sealed tube; enantioselective reaction;
A n/a
B 76 %Spectr.
C 8 %Spectr.
(+/-)-2-amino-4-phenylbut-3-ene
53309-95-8

(+/-)-2-amino-4-phenylbut-3-ene

B

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With 4-phenylnaphthalene-1,2-dione In acetonitrile at 23℃; for 60h;A 15%
B 15%
6-(tert-butyl)-12-phenyl-5,6,7,12-tetrahydrodibenzo[c,f][1,5]azastibocine
909413-25-8

6-(tert-butyl)-12-phenyl-5,6,7,12-tetrahydrodibenzo[c,f][1,5]azastibocine

methyl vinyl ketone
78-94-4

methyl vinyl ketone

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With palladium diacetate In 1,4-dioxane; water for 24h; Heating; Inert atmosphere;79%
With palladium diacetate In 1,4-dioxane; water at 100℃; for 1h; Mizoroki-Heck reaction; Inert atmosphere;79%
4-phenyl-3-butene-2-one ethylene acetal
4353-00-8

4-phenyl-3-butene-2-one ethylene acetal

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With caro's acid; silica gel In acetonitrile at 20℃; for 0.366667h;90%
2-(trimethylsilyl)-4-phenyl-3-butyn-2-ol
1223632-87-8, 960601-06-3

2-(trimethylsilyl)-4-phenyl-3-butyn-2-ol

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran100%
C24H18O2

C24H18O2

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With ammonium cerium (IV) nitrate In water; acetonitrile at 0℃; for 5h; Inert atmosphere;100%
3,4-dibromo-4-phenylbutan-2-one
6310-44-7

3,4-dibromo-4-phenylbutan-2-one

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With ammonium chloride; zinc In ethanol at 80℃; for 0.00833333h; microwave irradiation;95%
With iron(II) oxalate In N,N-dimethyl-formamide at 100℃; for 2h;92%
With sodium tetrahydroborate; nickel dichloride In methanol at 20℃; for 0.5h;90%
4-ethylsulfanyl-4-phenyl-butan-2-one
74896-58-5

4-ethylsulfanyl-4-phenyl-butan-2-one

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In chloroform 1.) ice-bath, 2.) r.t., 15 h;89%
With aluminum oxide; potassium sulfate; potassium hydrogensulfate; potassium peroxomonosulfate 1.) 6 h, room temperature 2.) CH2Cl2, 40 min, room temperature; Yield given. Multistep reaction;
3H-chromene-2,4-dione
4438-85-1

3H-chromene-2,4-dione

1-phenylbut-2-yn-1-ol
32398-66-6

1-phenylbut-2-yn-1-ol

A

2-methyl-4-phenylpyrano[3,2-c]chromen-5(4H)-one
15151-14-1

2-methyl-4-phenylpyrano[3,2-c]chromen-5(4H)-one

B

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With C24H20N2O4Ru; trifluoroacetic acid In toluene at 100℃; for 3h; Inert atmosphere;A 82%
B 8%
3-((3-oxo-1-phenylbutyl)thio)propyl methanethioate

3-((3-oxo-1-phenylbutyl)thio)propyl methanethioate

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With Raney-Ni In methanol at 70℃; for 12h; Reagent/catalyst; Inert atmosphere;84%
2-[(tert-butyldimethylsilyl)oxy]-4-phenyl-1,3-butadiene
130043-06-0

2-[(tert-butyldimethylsilyl)oxy]-4-phenyl-1,3-butadiene

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With (1,10-phenanthroline)(triphenylphosphine)CuBr; sodium 2,2,2-trifluoroacetate In acetonitrile at 80℃; for 3h;7 %Spectr.
With 7,8-benzoquinoline; trimethylsilyl-2,2-difluoro-2-(fluorosulphonyl)acetate In toluene at 80℃; for 1h; Reagent/catalyst;55 %Spectr.
(S,E)-4-(tert-butyl)-3-(3-oxobut-1-en-1-yl)oxazolidin-2-one

(S,E)-4-(tert-butyl)-3-(3-oxobut-1-en-1-yl)oxazolidin-2-one

phenylboronic acid
98-80-6

phenylboronic acid

A

(S)-4-(tert-butyl)-3-((R)-3-oxo-1-phenylbutyl)oxazolidin-2-one

(S)-4-(tert-butyl)-3-((R)-3-oxo-1-phenylbutyl)oxazolidin-2-one

B

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With [2,2]bipyridinyl; water; palladium diacetate at 70℃; for 12h; Temperature; Sealed tube; Schlenk technique; diastereoselective reaction;A n/a
B 6 %Spectr.
C10H11N*ClH

C10H11N*ClH

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With ethanol; potassium hydrogencarbonate; silver nitrate In water at 70℃; for 8h;72%
3,4-dibromo-4-phenylbutan-2-one
6310-44-7

3,4-dibromo-4-phenylbutan-2-one

A

α-bromobenzalacetone
10541-24-9

α-bromobenzalacetone

B

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With N,N-dimethyl-formamide at 155 - 160℃; for 1h;A 17%
B 74%
With N,N-dimethyl-formamide at 155 - 160℃; for 1h;A 17%
B 73%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With tert.-butylhydroperoxide; potassium fluoride on basic alumina In decane; toluene at 25℃; for 24h; Inert atmosphere;100%
With sodium hydroxide In 1,4-dioxane; water for 20h; Reflux;95%
With Amberlyst A-26 (OH- form); dihydrogen peroxide In 1,4-dioxane at 20℃; for 6h;94%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

4-Phenyl-2-butanone
2550-26-7

4-Phenyl-2-butanone

Conditions
ConditionsYield
With diphenylsilane; zinc(II) chloride; tetrakis(triphenylphosphine) palladium(0) In chloroform for 2h; Ambient temperature;100%
With hydrogen In toluene at 70℃; under 750.075 Torr; for 0.666667h;100%
With C50H57IrN2P; hydrogen In dichloromethane at -78 - 20℃;100%
nitromethane
75-52-5

nitromethane

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

Conditions
ConditionsYield
With hydrotalcite for 0.1h; Michael addition; Microwave irradiation;100%
With potassium fluoride; 18-crown-6 ether In acetonitrile for 168h; Heating;93%
With C10H20NaO5*HO(1-); water In methanol at 25℃; for 0.833333h; Michael addition;90%
tetraallyl tin
7393-43-3

tetraallyl tin

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

3-methyl-1-phenyl-hexa-1,5-dien-3-ol
21573-75-1

3-methyl-1-phenyl-hexa-1,5-dien-3-ol

Conditions
ConditionsYield
2,6-dimethylpyridine; zinc trifluoromethanesulfonate In dichloromethane at 20℃; for 24h;100%
With 4C33H36BO6(3-)*4Nd(3+)*2C3H7NO*14H2O*CO3(2-)*2C2H8N(1+); sodium dodecyl-sulfate In water at 20℃; for 48h; chemoselective reaction;81.4%
With n-butyllithium; cerium(III) chloride 1.) hexane, THF, RT, 1 h, 2.) hexane, THF, 0 deg C, 1 h; Yield given. Multistep reaction;
With 1,1'-bi-2-naphthol
methylcopper
1184-53-8

methylcopper

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

1-methyl-3-phenyl-butanal
17913-10-9

1-methyl-3-phenyl-butanal

Conditions
ConditionsYield
With chloro-trimethyl-silane In dichloromethane for 5h;100%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

4-phenylbut-3-en-2-ol
17488-65-2

4-phenylbut-3-en-2-ol

Conditions
ConditionsYield
With diphenylsilane; cesium fluoride at 25℃; for 0.5h;100%
With potassium tert-butylate; hydrogen; potassium isopropoxide; [Ru((R,R)-cyP2N2)HCL] at 20℃; under 22801.5 Torr; for 12h; Conversion of starting material;100%
With potassium tert-butylate; hydrogen; potassium isopropoxide; Ru((R,R)-cyP2(NH)2)HCl at 20℃; under 22801.5 Torr; for 12h; Conversion of starting material;100%
trimethylsilyl cyanide
7677-24-9

trimethylsilyl cyanide

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

2-phenyl-4-trimethylsilyloxy-3-pentenenitrile

2-phenyl-4-trimethylsilyloxy-3-pentenenitrile

Conditions
ConditionsYield
With sodium tetrahydroborate at 50℃; for 8.5h; Inert atmosphere;100%
4-hydroxy[1]benzopyran-2-one
1076-38-6

4-hydroxy[1]benzopyran-2-one

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

warfarin
81-81-2

warfarin

Conditions
ConditionsYield
With C23H24N2O6S*Li(1+) In tetrahydrofuran; dimethyl sulfoxide at 0℃; for 48h; Reagent/catalyst; Michael Addition;99%
With lipase In water at 50℃; for 168h; Temperature; Michael Addition; Enzymatic reaction;99.1%
With N-ethyl-N,N-diisopropylamine In water for 20h; Michael Addition; Reflux;93%
p-methoxybenzylnitrile
104-47-2

p-methoxybenzylnitrile

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

(methoxy-4 phenyl)-1 phenyl-2 oxo-4 pentane carbonitrile
102118-66-1, 102118-67-2, 114879-80-0, 114879-87-7

(methoxy-4 phenyl)-1 phenyl-2 oxo-4 pentane carbonitrile

Conditions
ConditionsYield
With sodium methylate In methanol for 4h; Ambient temperature;99%
With tetrabutylammomium bromide; potassium carbonate In toluene at 50℃; for 6h;70%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

(3S*,4R*)-3,4-dibromo-3-phenylbutan-2-one
6310-44-7, 32147-15-2, 55025-54-2

(3S*,4R*)-3,4-dibromo-3-phenylbutan-2-one

Conditions
ConditionsYield
With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; 1-(3,5-bis(trifluoromethyl)phenyl)-3-(2-(dimethylamino)ethyl)thiourea In dichloromethane at 22℃; for 2.5h; optical yield given as %de; diastereospecific reaction;99%
With 1-(2-diethyl-aminoethyl)-3-methylimidazolium hexafluorophosphate; bromine In water at 10 - 20℃; for 0.25h; stereoselective reaction;91%
With 4-dimethylaminopyridine tribromide In acetic acid for 6h; Ambient temperature;85%
With oxone; sodium bromide at 20℃; for 0.666667h; Neat (no solvent); Mechanical ball milling;81%
2-methyl-1H-indole
95-20-5

2-methyl-1H-indole

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

4-(2-methyl-1H-indol-3-yl)-4-phenyl-2-butanone
97355-53-8

4-(2-methyl-1H-indol-3-yl)-4-phenyl-2-butanone

Conditions
ConditionsYield
With sodium ligninsulfonate-immobilized Sc(OTf)3 In ethanol Michael Addition;99%
bismuth oxide perchlorate In acetonitrile for 0.75h; Michael addition; ultrasonic irradiation;93%
bismuth(III) nitrate at 20℃; for 0.166667h; Michael addition; grinding;92%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

bis(pinacol)diborane
73183-34-3

bis(pinacol)diborane

4-phenyl-4-(4,4,5,5,-tetramethyl-[1,3,2]dioxaborolan-2-yl)-butan-2-one

4-phenyl-4-(4,4,5,5,-tetramethyl-[1,3,2]dioxaborolan-2-yl)-butan-2-one

Conditions
ConditionsYield
With ethyl cinnamate; copper(l) chloride; sodium t-butanolate In tetrahydrofuran at 20℃;99%
Stage #1: 1-Phenylbut-1-en-3-one; bis(pinacol)diborane With potassium carbonate In methanol; toluene at 60℃; for 2h; Michael type reaction; Inert atmosphere;
Stage #2: With water; ammonium chloride In methanol; toluene Inert atmosphere;
99%
Stage #1: bis(pinacol)diborane With copper(l) chloride; sodium t-butanolate In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere;
Stage #2: 1-Phenylbut-1-en-3-one In tetrahydrofuran; water at 20℃; for 3h; Inert atmosphere;
91%
4-methoxyphenylboronic acid
5720-07-0

4-methoxyphenylboronic acid

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

(S)-4-(4-methylphenyl)-4-phenylbutan-2-one

(S)-4-(4-methylphenyl)-4-phenylbutan-2-one

Conditions
ConditionsYield
With potassium hydroxide at 20℃; for 5h; Product distribution / selectivity;99%
With potassium carbonate at 20℃; for 5h; Product distribution / selectivity;96%
3,4-(methylenedioxy)-benzeneboronic acid
94839-07-3

3,4-(methylenedioxy)-benzeneboronic acid

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

(S)-4-(3,4-methylenedioxy-phenyl)-4-phenyl-2-butanone

(S)-4-(3,4-methylenedioxy-phenyl)-4-phenyl-2-butanone

Conditions
ConditionsYield
With potassium carbonate at 20℃; for 5h;99%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

diethyl malonate
105-53-3

diethyl malonate

(+)-2-(3-oxo-1-phenylbutyl)malonic acid diethyl ester

(+)-2-(3-oxo-1-phenylbutyl)malonic acid diethyl ester

Conditions
ConditionsYield
With 1-((1R,2R)-2-aminocyclohexyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea; 4-pyrrolidin-1-ylpyridine In toluene at 20℃; for 72h; Michael Addition; enantioselective reaction;99%
With C27H37N5OS In tetrahydrofuran at 20℃; for 48h; Michael condensation; optical yield given as %ee; enantioselective reaction;92%
With (R,R)-1,2-diphenylethylenediamine; benzene-1,2-dicarboxylic acid In ethanol at 20℃; for 168h; Michael Addition; enantioselective reaction;75%
diisopropyl malonate
13195-64-7

diisopropyl malonate

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

(-)-2-(3-oxo-1-phenylbutyl)malonic acid diisopropyl ester

(-)-2-(3-oxo-1-phenylbutyl)malonic acid diisopropyl ester

Conditions
ConditionsYield
With N-[(2S)-2-amino-3,3-dimethylbutyl]-4-methylbenzenesulfonamide In toluene at 20℃; for 72h; Michael condensation; optical yield given as %ee; regioselective reaction;99%
With (S)-3-(1H-indol-3-yl)-N1-propylpropane-1,2-diamine; trifluoroacetic acid In chloroform at 20℃; for 24h; Michael condensation; optical yield given as %ee; enantioselective reaction;72%
diallyl malonate
1797-75-7

diallyl malonate

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

diallyl 2-(3-oxo-1-phenylbutyl)malonate

diallyl 2-(3-oxo-1-phenylbutyl)malonate

Conditions
ConditionsYield
With (S)-3-(1H-indol-3-yl)-N1-propylpropane-1,2-diamine; trifluoroacetic acid In chloroform at 20℃; for 24h; Michael condensation; optical yield given as %ee; enantioselective reaction;99%
malonic acid dibenzyl ester
15014-25-2

malonic acid dibenzyl ester

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

(R)-dibenzyl 2-(3-oxo-1-phenylbutyl)malonate
541508-74-1

(R)-dibenzyl 2-(3-oxo-1-phenylbutyl)malonate

Conditions
ConditionsYield
With (S)-3-(1H-indol-3-yl)-N1-propylpropane-1,2-diamine; trifluoroacetic acid In chloroform at 20℃; for 24h; Michael condensation; optical yield given as %ee; enantioselective reaction;99%
With N-[(2S)-2-amino-3,3-dimethylbutyl]-4-methylbenzenesulfonamide In toluene at 20℃; for 72h; Michael condensation; optical yield given as %ee; enantioselective reaction;99%
1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

malonic acid dimethyl ester
108-59-8

malonic acid dimethyl ester

dimethyl (R)-(-)-4-oxo-2-phenyl-1,1-pentanedicarboxylate
109012-81-9

dimethyl (R)-(-)-4-oxo-2-phenyl-1,1-pentanedicarboxylate

Conditions
ConditionsYield
With (S)-3-(1H-indol-3-yl)-N1-propylpropane-1,2-diamine; trifluoroacetic acid In chloroform at 20℃; for 24h; Michael condensation; optical yield given as %ee; enantioselective reaction;99%
With N-[(2S)-2-amino-3,3-dimethylbutyl]-4-methylbenzenesulfonamide In toluene at 20℃; for 72h; Michael condensation; optical yield given as %ee; regioselective reaction;98%
With C59H86N10O9; benzoic acid In tetrahydrofuran at 40℃; Michael Addition; enantioselective reaction;97%
With C59H86N10O9; benzoic acid In tetrahydrofuran at 40℃; for 96h; Michael Addition; Sealed tube; enantioselective reaction;95%
nitromethane
75-52-5

nitromethane

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

(4S)-5-nitro-4-phenylpentan-2-one

(4S)-5-nitro-4-phenylpentan-2-one

Conditions
ConditionsYield
With 9-epi-9-amino-9-deoxyquinine; N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; benzoic acid at 40℃; for 48h; Catalytic behavior; Reagent/catalyst; Temperature; Michael Addition; enantioselective reaction;99%
Stage #1: nitromethane With C43H64N4O4; scandium tris(trifluoromethanesulfonate) at 30℃; for 0.5h; Asymmetric Michael addition; Inert atmosphere; Neat (no solvent);
Stage #2: 1-Phenylbut-1-en-3-one With dmap at 30℃; for 48h; Asymmetric Michael addition; Inert atmosphere; Neat (no solvent); optical yield given as %ee; enantioselective reaction;
97%
With (S)-N1-cyclohexyl-3,3-dimethylbutane-1,2-diamine; benzoic acid In ethyl acetate at 30℃; for 36h; Michael Addition; enantioselective reaction;89%
2-(5-methoxy-2-oxoindolin-3-ylidene)malononitrile
848924-85-6

2-(5-methoxy-2-oxoindolin-3-ylidene)malononitrile

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

5'-methoxy-2',5-dioxo-3-phenylspiro[cyclohexane-1,3'-indoline]-2,2-dicarbonitrile
1332338-80-3

5'-methoxy-2',5-dioxo-3-phenylspiro[cyclohexane-1,3'-indoline]-2,2-dicarbonitrile

Conditions
ConditionsYield
With C20H25N3O; (R)-1,1'-binaphthyl-2,2'-phosphoric acid In 1,2-dichloro-ethane at 80℃; for 2h; Double Michael addition; optical yield given as %ee; enantioselective reaction;99%
C11H4BrN3O
1332338-72-3

C11H4BrN3O

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

6'-bromo-2',5-dioxo-3-phenylspiro[cyclohexane-1,3'-indoline]-2,2-dicarbonitrile
1332338-85-8

6'-bromo-2',5-dioxo-3-phenylspiro[cyclohexane-1,3'-indoline]-2,2-dicarbonitrile

Conditions
ConditionsYield
With C20H25N3O; (R)-1,1'-binaphthyl-2,2'-phosphoric acid In 1,2-dichloro-ethane at 80℃; for 3h; Double Michael addition; optical yield given as %ee; enantioselective reaction;99%
2-(2-oxo-7-(trifluoromethyl)indolin-3-ylidene)malononitrile
1332338-74-5

2-(2-oxo-7-(trifluoromethyl)indolin-3-ylidene)malononitrile

1-Phenylbut-1-en-3-one
122-57-6

1-Phenylbut-1-en-3-one

2',5-dioxo-3-phenyl-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-indoline]-2,2-dicarbonitrile
1332338-87-0

2',5-dioxo-3-phenyl-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-indoline]-2,2-dicarbonitrile

Conditions
ConditionsYield
With C20H25N3O; (R)-1,1'-binaphthyl-2,2'-phosphoric acid In 1,2-dichloro-ethane at 80℃; for 1.5h; Double Michael addition; optical yield given as %ee; enantioselective reaction;99%
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