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| CAS No.: | 1896-62-4 |
|---|---|
| Name: | (E)-4-Phenyl-3-buten-2-one |
| Article Data: | 418 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H10O |
| Molecular Weight: | 146.189 |
| Synonyms: | 3-Buten-2-one,4-phenyl-, (E)- (8CI);(4E)-4-Phenylbut-3-en-2-one;(E)-Benzalacetone;(E)-Benzylideneacetone;(E)-Methyl styryl ketone;Methyl(E)-2-phenylethenyl ketone;Methyl trans-styryl ketone;trans-1-Phenylbut-1-en-3-one;trans-4-Phenyl-3-buten-2-one; |
| EINECS: | 217-587-6 |
| Density: | 1.014 g/cm3 |
| Melting Point: | 39-42 °C(lit.) |
| Boiling Point: | 260.8 °C at 760 mmHg |
| Flash Point: | 65.6 °C |
| Solubility: | practically insoluble in water |
| Appearance: | light yellow low melting crystalline mass |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-43-42/43 |
| Safety: | 7-26-36/37/39-37/39 |
| PSA: | 17.07000 |
| LogP: | 2.28880 |
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 211914-50-0N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
- 240444-70-62,3,5,6-Tetrafluor-4-(methoxymethyl)benzyl-2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropancarboxylat
| Conditions | Yield |
|---|---|
| With benzeneseleninic anhydride In dichloromethane for 4h; Ambient temperature; | 100% |
- 63511-95-5
(E)-2-methyl-2-styryl-1,3-dioxolane
- 1896-62-4
(E)-benzalacetone
| Conditions | Yield |
|---|---|
| With Ru(CH3CN)3(triphos)(OTf)2 (triphos = CH3C(CH2PPh2)3); acetone for 48h; Ambient temperature; | 100% |
| With hydrogenchloride; water In dimethyl sulfoxide at 20℃; Inert atmosphere; |
- 75-16-1
methylmagnesium bromide
- 80783-99-9, 124931-15-3, 113474-86-5
N-methoxy-N-methylcinnamamide
- 1896-62-4
(E)-benzalacetone
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0℃; | 100% |
| In tetrahydrofuran; diethyl ether at 0 - 20℃; for 2h; | 98% |
| Stage #1: N-methoxy-N-methylcinnamamide With methyl 4-bromocinnamate; triethylsilyl trifluoromethyl sulfonate; triethylphosphine In toluene at 110℃; for 5h; Inert atmosphere; Stage #2: methylmagnesium bromide In tetrahydrofuran; toluene at -78℃; Inert atmosphere; Stage #3: With tetrabutyl ammonium fluoride In tetrahydrofuran; toluene for 0.5h; Inert atmosphere; | 83% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In water at 20℃; for 15h; | 100% |
| With potassium carbonate In water at 20℃; for 18h; | 100% |
| With potassium carbonate In water at 20℃; for 18h; other aldehyde; | 100% |
| Conditions | Yield |
|---|---|
| With triethylamine In N,N-dimethyl-formamide at 100℃; for 18h; Heck reaction; | 100% |
| With tetrabutyl-ammonium chloride; sodium hydrogencarbonate; palladium diacetate In N,N-dimethyl-formamide at 25℃; for 48h; | 98% |
| With triphenylphosphine on reverse phase silica; triethylamine; Pd(OAc)2 on reverse phase silica In methanol; water Addition; Heck reaction; | 97% |
- 72047-50-8
2-methyl-2-trans-β-styryl-1,3-dithiane
- 1896-62-4
(E)-benzalacetone
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; tantalum pentachloride; sodium iodide In water; ethyl acetate at 20℃; for 0.5h; | 100% |
| With [bis(acetoxy)iodo]benzene In water; acetone at 20℃; for 0.0333333h; Ring cleavage; | 90% |
| With o-iodoxybenzoic acid monohydrate In dimethyl sulfoxide at 22 - 32℃; for 16h; | 74% |
| With Dess-Martin periodane In dichloromethane; water; acetonitrile at 20℃; for 0.5h; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water for 7h; | 99% |
| With sodium hydroxide In water at 20℃; for 6h; Claisen-Schmidt Condensation; | 99% |
| With propylamine; Bi(S(CH2C6H4)2)(H2O)(1+)*CF3(CF2)6CF2SO3(1-)=[Bi(H2O)(S(CH2C6H4)2)](C8F17SO3) In water at 0 - 20℃; for 3h; Claisen-Schmidt condensation; optical yield given as %de; diastereoselective reaction; | 96% |
- 36004-04-3
ethyl (E)-1-phenylbut-1-en-3-ol
- 1896-62-4
(E)-benzalacetone
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; tris(2-methylphenyl)bismuth dichloride In toluene at 20℃; for 0.5h; | 99% |
| With hydrogenchloride; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium nitrite In dichloromethane; water at 20℃; under 760.051 Torr; for 16h; in air; | 99% |
| With sodium hydroxide; dipotassium peroxodisulfate; nickel(II) sulphate In dichloromethane; water for 24h; Ambient temperature; | 96% |
- 73922-81-3, 81555-86-4, 104597-03-7, 5876-76-6
4-phenyl-but-3-yn-2-ol
- 1896-62-4
(E)-benzalacetone
| Conditions | Yield |
|---|---|
| With [Rh(±)-2,2’-bis(diphenylphosphino)-1,1’-binaphthyl]BF4 In dichloromethane at 80℃; for 1h; | 99% |
| [Rh(±)-2,2’-bis(diphenylphosphino)-1,1’-binaphthyl]BF4 In 1,2-dichloro-ethane at 80℃; for 1h; | 99% |
| Multi-step reaction with 2 steps 1: manganese(IV) oxide / dichloromethane / 2 h / 20 °C / Darkness; Schlenk technique 2: triphenylphosphine; benzoic acid; water / tetrahydrofuran / 24 h / 65 °C View Scheme |
- 51608-60-7
N-(benzylidene)-p-methylbenzenesulfonamide
- 1439-36-7
1-triphenylphosphoranylidene-2-propanone
- 1896-62-4
(E)-benzalacetone
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 100℃; for 12h; Inert atmosphere; optical yield given as %de; stereoselective reaction; | 99% |
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Chemistry
IUPAC Name: (E)-4-Phenylbut-3-en-2-one
Molecular formula: C10H10O
Molecular Weight: 146.19 g/mol
The Molecular Structure of trans-Benzalacetone (CAS NO.1896-62-4):
EINECS: 204-555-1
Melting Point: 39-42 °C(lit.)
Boiling Point: 260.8 °C at 760 mmHg
Flash Point: 65.6 °C
Index of Refraction: 1.563
Molar Refractivity: 46.8 cm3
Molar Volume: 144 cm3
Polarizability: 18.55×10 -24 cm3
Surface Tension: 36.9 dyne/cm
Density: 1.014 g/cm3
Enthalpy of Vaporization: 49.85 kJ/mol
Vapour Pressure: 0.012 mmHg at 25 °C
Water Solubility: practically insoluble
XLogP3: 2.1
H-Bond Acceptor: 1
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 146.073165
MonoIsotopic Mass: 146.073165
Topological Polar Surface Area: 17.1
Canonical SMILES: CC(=O)C=CC1=CC=CC=C1
Isomeric SMILES: CC(=O)/C=C/C1=CC=CC=C1
InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
Product Categories: C10; Carbonyl Compounds; Ketones
Toxicity Data With Reference
| 1. | mma-sat 300 µg/plate | FCTOD7 Food and Chemical Toxicology, 20 (1982),427. |
Safety Profile
Hazard Codes: 
Xn, 
Xi
Risk Statements: 36/37/38-43-42/43
R36/37/38:Irritating to eyes, respiratory system and skin.
R43:May cause sensitization by skin contact.
R42/43:May cause sensitization by inhalation and skin contact.
Safety Statements: 7-26-36/37/39-37/39
S7:Keep container tightly closed.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
RTECS: EN0330050
F: 8
Mutation data reported. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating vapors.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
trans-Benzalacetone (CAS NO.1896-62-4) is also named as 4-07-00-01003 (Beilstein Handbook Reference) ; AI3-52291 ; BRN 0742047 ; Methyl trans-styryl ketone ; TPBO ; trans-4-Phenyl-3-butene-2-one ; trans-Benzalacetone ; trans-Benzylidenacetone ; trans-Benzylideneacetone . trans-Benzalacetone (CAS NO.1896-62-4) is light yellow low melting crystalline mass. It is flammable. It will produce stimulate smoke when buring. So the storage environment should be ventilate, low-temperature and dry.