Benzoylacetone

Benzoylacetone Basic information

Product Name:	Benzoylacetone
Synonyms:	1-phenyl-3-butanedione;2-Propanone, benzoyl-;3-Butanedione,1-phenyl-1;-Acetylacetophenone;alpha-Acetylacetophenone;1-BENZOYLACETONE pure;1-Methyl-3-phenyl-1,3-propanedione;4-Phenyl-2,4-butanedione
CAS:	93-91-4
MF:	C10H10O2
MW:	162.19
EINECS:	202-286-4
Product Categories:	Environmentally-friendly Oxidation;Ligands (Environmentally-friendly Oxidation);Synthetic Organic Chemistry;Building Blocks;C10;Carbonyl Compounds;Chemical Synthesis;Ketones;Organic Building Blocks;Thiophenes
Mol File:	93-91-4.mol

Benzoylacetone Chemical Properties

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 below +30°C.
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
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	1,3-Butanedione, 1-phenyl- (93-91-4)

Safety Information

Safety Statements	22-24/25
WGK Germany	3
RTECS	EK3540200
TSCA	Yes
HS Code	29143900
Toxicity	LD orl-rat: >500 mg/kg NCNSA6 5,28,53

MSDS Information

Provider	Language
1-Phenyl-1,3-butanedione	English
SigmaAldrich	English
ACROS	English
ALFA	English

Benzoylacetone Usage And Synthesis

Chemical Properties	Benzoylacetone is a yellowish crystalline flakes or white crystalline solid and has balsamic odor type of medium strength. Benzoyl acetone is widely used in cosmetic industry, as a flavour and fragrance agent. Benzoylacetone is formed together with acetophenon and benzoic acid when benzoylacetic acid is boiled with water. It is also a product of the action of sodium ethylate on a mixture of acetone and ethyl benzoate.
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.
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.]

Benzoylacetone Preparation Products And Raw materials

Raw materials	Diethyl ether-->Ethyl acetoacetate-->Benzoyl chloride-->Acetophenone-->ETHYL ACETOACETATE SODIUM SALT-->2'-Iodoacetophenone-->1-PHENYL-2-BUTEN-1-ONE-->4-PHENYL-3-BUTYN-2-ONE
Preparation Products	5-METHYL-3-PHENYL-4-ISOXAZOLAMINE-->5-Methyl-3-phenylisoxazole-->3-METHYL-5-PHENYLISOXAZOLE-->Acetic acid-->1,2-Ethanedione, 1-phenyl-2-(1-piperidinyl)- Piperidine, 1-(oxophenylacetyl)- (9CI)-->benzoylazide-->acetone hydrazone-->2,5-Dimethylbenzoxazole-->4-AMino-3-benzoyl-2-Methylpyrrole

1-(2-HYDROXYPHENYL)-3-PHENYL-1,3-PROPANEDIONE O-HYDROXYBENZOYLACETONE PONGAMOL 4,4-DICHLORODIBENZOYLMETHANE Phenylacetone 6-HYDROXY-1-PHENYL-1,3-HEXANEDIONE 2-DIPHENYLACETYL-1,3-INDANDIONE-1-HYDRAZONE BENZOYLACETONE, (1-PHENYL-1,3-BUTANEDIONE) TRIBENZOYLMETHANE 1,3-BIS(4-METHOXYPHENYL)-1,3-PROPANEDIONE PHENYL VALERATE 2-ACETYL-1-TETRALONE 4,4,4-TRIFLUORO-1-PHENYL-1,3-BUTANEDIONE 1-[N-(4-PHENYL-1,3-THIAZOL-2-YL)HYDRAZONE] 2-{[5-(2,4-dichlorophenyl)-2-furyl]methylene}-4,4,4-trifluoro-1-phenyl-1,3-butanedione 1-Phenyl-2-nitropropene 2-BROMO-1,3-DIPHENYL-PROPANE-1,3-DIONE 1,5-DIPHENYL-1,3,5-PENTANETRIONE 1-(4-CHLOROPHENYL)-6-HYDROXYHEXANE-1,3-DIONE

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