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Cas Database |
| Name |
Benzalacetone |
EINECS | 204-555-1 |
| CAS No. | 122-57-6 | Density | 1.014 g/cm3 |
| PSA | 17.07000 | LogP | 2.28880 |
| Solubility | 1.398g/L(25 oC) | Melting Point |
39-42 °C(lit.) |
| Formula | C10H10O | Boiling Point | 260.8 °C at 760 mmHg |
| Molecular Weight | 146.189 | Flash Point | 65.6 °C |
| Transport Information | N/A | Appearance | yellow solid |
| Safety | 7-26-36/37/39-45-37/39-24-36/37-22 | Risk Codes | 36/37/38-43-42/43 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, Xi
|
| Synonyms |
2-Butenone,4-phenyl- (2CI);Ketone, methyl styryl (7CI);1-Phenyl-1-buten-3-one;2-Phenylethenyl methyl ketone;2-Phenylvinyl methyl ketone;4-Phenyl-3-buten-2-one;4-Phenyl-3-butene-2-one;4-Phenylbutenone;Acetocinnamone;Methyl 2-phenylvinyl ketone;Methyl phenylvinyl ketone;Methyl styryl ketone;Methyl b-styryl ketone;NSC 5605;Styrylmethyl ketone; |
Article Data | 341 |
Benzalacetone Synthetic route
- 17488-65-2
4-phenylbut-3-en-2-ol
- 122-57-6
1-Phenylbut-1-en-3-one
| Conditions | Yield |
|---|---|
| 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% |
- 29833-94-1
2-Methyl-2-((E)-styryl)-[1,3]dithiane
- 122-57-6
1-Phenylbut-1-en-3-one
| Conditions | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| With triethylamine In N,N-dimethyl-formamide at 110℃; for 20h; Heck Reaction; Green chemistry; | 70% |
| Conditions | Yield |
|---|---|
| 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% |
- 6249-79-2, 57134-72-2, 84033-96-5, 144667-51-6, 144667-52-7, 146388-50-3
1-(3-phenyloxiran-2-yl)ethanone
- 122-57-6
1-Phenylbut-1-en-3-one
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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% |
- 100-52-7
benzaldehyde
- 67-64-1
acetone
A
- 538-58-9
1,5-diphenyl-1,4-pentadiene-3-one
B
- 122-57-6
1-Phenylbut-1-en-3-one
| Conditions | Yield |
|---|---|
| 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; |
- 100-52-7
benzaldehyde
- 67-64-1
acetone
A
- 122-57-6
1-Phenylbut-1-en-3-one
B
- 5337-88-2
3-methyl-5-phenyl-2-cyclohexen-1-one
| Conditions | Yield |
|---|---|
| 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% |
Benzalacetone Consensus Reports
Benzalacetone Standards and Recommendations
Benzalacetone Specification
The Styryl methyl ketone is an organic compound with the formula C10H10O. The IUPAC name of this chemical is (E)-4-phenylbut-3-en-2-one. With the CAS registry number 122-57-6, it is also named as 2-Phenylvinyl methyl ketone. The product's categories are Pharmaceutical Intermediates; Aromatic Ketones (substituted); Aromatics. Besides, it is a yellow solid, which should be stored in a closed place. It is an organic synthesis intermediate which is used as a spice. It is used as a mordant, fixing agent in dyeing industry.
Physical properties about Styryl methyl ketone are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.17; (4)ACD/BCF (pH 5.5): 26.38; (5)ACD/BCF (pH 7.4): 26.38; (6)ACD/KOC (pH 5.5): 362.24; (7)ACD/KOC (pH 7.4): 362.24; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.563; (12)Molar Refractivity: 46.8 cm3; (13)Molar Volume: 144 cm3; (14)Polarizability: 18.55×10-24cm3; (15)Surface Tension: 36.9 dyne/cm; (16)Density: 1.014 g/cm3; (17)Flash Point: 65.6 °C; (18)Enthalpy of Vaporization: 49.85 kJ/mol; (19)Boiling Point: 260.8 °C at 760 mmHg; (20)Vapour Pressure: 0.012 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-phenyl-but-3-en-2-one-phenylhydrazone. This reaction will need reagent CuSO4*5H2O and solvent tetrahydrofuran, methanol, H2O. The reaction time is 2 hours by heating. The yield is about 100%.
Uses of Styryl methyl ketone: it can be used to produce 4-phenyl-butan-2-one. It will need reagent diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, SiO2 and solvent CH2Cl2 with reaction time of 8 min. The yield is about 96%.
When you are using this chemical, please be cautious about it as the following:
It may cause sensitisation by inhalation and skin contact. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection, do not breathe dust and avoid contact with skin. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C=CC1=CC=CC=C1
(2)Isomeric SMILES: CC(=O)/C=C/C1=CC=CC=C1
(3)InChI: InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
(4)InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1210mg/kg (1210mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969. | |
| mouse | LD50 | intravenous | 112mg/kg (112mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969. | |
| rat | LD50 | oral | 2031mg/kg (2031mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION SKIN AND APPENDAGES (SKIN): HAIR: OTHER | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0391-1194, |
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