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1,3-Butanedione,1-phenyl- (93-91-4)

Identification
Name:1,3-Butanedione,1-phenyl-
Synonyms:1-Benzoyl-2-propanone;1-Methyl-3-phenyl-1,3-propanedione; 1-Phenyl-1,3-butanedione;1-Phenylbutan-1,3-dione; 2-Acetylacetophenone; 2-Propanone, benzoyl-;4-Phenyl-2,4-butanedione; Acetoacetophenone; Acetylbenzoylmethane;Benzoylacetone; NSC 100655; NSC 4015; NSC 404283; NSC 405722; NSC 405723; NSC405724; NSC 83580; NSC 83581; NSC 87898; NSC 88942; NSC 97232; NSC 97233; a-Acetylacetophenone
CAS:93-91-4
EINECS: 202-286-4
Molecular Formula: C10H10O2
Molecular Weight: 162.18
InChI: InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Molecular Structure: (C10H10O2) 1-Benzoyl-2-propanone;1-Methyl-3-phenyl-1,3-propanedione; 1-Phenyl-1,3-butanedione;1-Phenylbutan-1,3...
Properties
Density:1.09
Stability:Stable under normal temperatures and pressures.
Refractive index:1.5585 (77.8 C)
Water Solubility:insoluble
Solubility:insoluble
Appearance:Yellow crystalline powder.
Specification:

The IUPAC name of Benzoylacetone is 1-phenylbutane-1,3-dione. With the CAS registry number 93-91-4, it is also named as 2-Acetylacetophenone. The product's categories are Environmentally-friendly Oxidation; Ligands (Environmentally-friendly Oxidation); Synthetic Organic Chemistry. Besides, it is yellowish crystalline flakes or cryst. powder, which should be stored in sealed place at RT. This chemical is insoluble in water. In addition, when you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. 

The other characteristics of this product can be summarized as: (1)EINECS: 202-286-4; (2)ACD/LogP: 2.52; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.52; (5)ACD/LogD (pH 7.4): 2.5; (6)ACD/BCF (pH 5.5): 48.33; (7)ACD/BCF (pH 7.4): 46.06; (8)ACD/KOC (pH 5.5): 558.57; (9)ACD/KOC (pH 7.4): 532.35; (10)H bond acceptors: 2; (11)H bond donors: 0; (12)Freely Rotating Bonds: 3; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 45.57 cm3; (15)Molar Volume: 151 cm3; (16)Surface Tension: 38.7 dyne/cm; (17)Density: 1.073 g/cm3; (18)Flash Point: 96.9 °C; (19)Melting point: 54-58 °C; (20)Enthalpy of Vaporization: 50 kJ/mol; (21)Boiling Point: 262.2 °C at 760 mmHg; (22)Vapour Pressure: 0.011 mmHg at 25 °C.

Preparation and Uses of Benzoylacetone: frist, you can use Benzoyl chloride to react with Ethyl acetoacetate in the solvent of Ethyl ether. And you will get Ethyl benzoylacetoacetate. Then please add water to reflux for 5 hours. At last, you would get the product by steam distillation. Furthermore, this chemical is excellent chelating extractants which is used as analytical reagent. It is also used for organic synthesis.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(c1ccccc1)CC(=O)C
(2)InChI:InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
(3)InChIKey:CVBUKMMMRLOKQR-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
(5)Std. InChIKey:CVBUKMMMRLOKQR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 28, 1953.
rat LDLo unreported 600mg/kg (600mg/kg)   Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.

Report:

Reported in EPA TSCA Inventory.

HS Code: 29143900
Storage Temperature: Store at RT.
Safety Data
 

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