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| CAS No.: | 6656-60-6 |
|---|---|
| Name: | Benzoic acid acetonyl ester |
| Molecular Structure: | |
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| Formula: | C10H10O3 |
| Molecular Weight: | 178.188 |
| Synonyms: | 2-Propanone, 1-(benzoyloxy)-;BENZOIC ACID, ACETYLMETHYL ESTER;4-09-00-00453 (Beilstein Handbook Reference);1-Benzoyloxypropan-2-one;1,2-Propanediol, 1-benzoate;2-oxopropyl benzoate;2-Propanone, 1- (benzoyloxy)-; |
| Density: | 1.131 g/cm3 |
| Boiling Point: | 300 °C at 760 mmHg |
| Flash Point: | 131.7 °C |
| PSA: | 43.37000 |
| LogP: | 1.43240 |
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Specification
The Hydroxyacetone benzoate, with the CAS registry number 6656-60-6, is also known as 2-Propanone, 1-(benzoyloxy)-. This chemical's molecular formula is C10H10O3 and molecular weight is 178.1846. Its IUPAC name is called 2-oxopropyl benzoate. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of Hydroxyacetone benzoate: (1)ACD/LogP: 1.96; (2)ACD/LogD (pH 5.5): 1.96; (3)ACD/LogD (pH 7.4): 1.96; (4)ACD/BCF (pH 5.5): 18.24; (5)ACD/BCF (pH 7.4): 18.24; (6)ACD/KOC (pH 5.5): 278.11; (7)ACD/KOC (pH 7.4): 278.11; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.512; (11)Molar Refractivity: 47.32 cm3; (12)Molar Volume: 157.4 cm3; (13)Surface Tension: 40.3 dyne/cm; (14)Density: 1.131 g/cm3; (15)Flash Point: 131.7 °C; (16)Enthalpy of Vaporization: 54.01 kJ/mol; (17)Boiling Point: 300 °C at 760 mmHg; (18)Vapour Pressure: 0.00115 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)COC(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C10H10O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
(3)InChIKey: JJANSRGIKCRCFG-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1400mg/kg (1400mg/kg) | Journal of Medicinal Chemistry. Vol. 20, Pg. 644, 1977. |