| Identification | More | [Name]
1-Phenyl-1,3-butanedione | [CAS]
93-91-4 | [Synonyms]
1-BENZOYLACETONE
1-PHENYL-1,3-BUTANEDIONE
A-ACETYLACETOPHENONE
A-ACETYLHYPNONE
A-ACETYLMETHYL PHENYL KETONE
ACETOACETOPHENONE
ACETYLBENZOYLMETHANE
AKOS BBS-00004232
AURORA 9175
BENZOYLACETONE
METHYL PHENACYL KETONE
OMEGA-ACETYL ACETOPHENONE
1-Benzoyl-2-propanone
1-phenyl-3-butanedione
1-phenyl-butane-1,3-dione
2-Propanone, benzoyl-
3-Butanedione,1-phenyl-1
-Acetylacetophenone
alpha-Acetylacetophenone
Benzoyl-aceton | [EINECS(EC#)]
202-286-4 | [Molecular Formula]
C10H10O2 | [MDL Number]
MFCD00008786 | [Molecular Weight]
162.19 | [MOL File]
93-91-4.mol |
| Chemical Properties | Back Directory | [Appearance]
YELLOWISH CRYSTALLINE FLAKES OR CRYST. POWDER | [Melting point ]
54-56 °C(lit.)
| [Boiling point ]
260-262°C | [density ]
1.09 g/mL at 25 °C(lit.)
| [refractive index ]
1.5678 (estimate) | [Fp ]
260-262°C | [storage temp. ]
Store at RT. | [solubility ]
0.38g/l insoluble | [form ]
Crystalline Flakes or Crystalline Powder | [pka]
pK1: 8.23 (25°C) | [color ]
Yellow | [Specific Gravity]
1.09 | [Odor]
at 100.00 %. acetophenone balsam woody dry opoponax vanilla | [Odor Type]
balsamic | [Water Solubility ]
insoluble | [BRN ]
742413 | [Dielectric constant]
3.8（20℃） | [InChI]
1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 | [InChIKey]
CVBUKMMMRLOKQR-UHFFFAOYSA-N | [SMILES]
CC(=O)CC(=O)c1ccccc1 | [LogP]
2.520 (est) | [CAS DataBase Reference]
93-91-4(CAS DataBase Reference) | [NIST Chemistry Reference]
1,3-Butanedione, 1-phenyl-(93-91-4) | [EPA Substance Registry System]
93-91-4(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H302 | [Precautionary statements ]
P280-P305+P351+P338 | [Safety Statements ]
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes . | [WGK Germany ]
3
| [RTECS ]
EK3540200
| [TSCA ]
Yes | [HS Code ]
29143900 | [Storage Class]
11 - Combustible Solids | [Toxicity]
LD orl-rat: >500 mg/kg NCNSA6 5,28,53 |
| Hazard Information | Back Directory | [Chemical Properties]
YELLOWISH CRYSTALLINE FLAKES OR CRYST. POWDER | [Uses]
Benzoylacetone has been used as a 1,3-dicarbonyl compound model for studying keto-enol equilibria in aqueous acid and micellar solutions. Additionally, it has been studied using gas-phase electron diffraction and quantum chemistry. It is used as pharmaceutical intermediates. | [Preparation]
From Acetophenone plus Ethylacetate
plus Sodium ethoxide, or directly by Acetylation of Acetophenone. | [Synthesis Reference(s)]
Chemistry Letters, 9, p. 257, 1980
Journal of the American Chemical Society, 75, p. 626, 1953 DOI: 10.1021/ja01099a031
Tetrahedron Letters, 37, p. 3885, 1996 DOI: 10.1016/0040-4039(96)00689-2 | [Safety Profile]
Moderately toxic by ingestion.When heated to decomposition it emits acrid smoke andirritating vapors. | [Purification Methods]
Crystallise benzoylacetone from Et2O or MeOH and dry it under vacuum at 40o. [Beilstein 7 IV 2151.] |
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