Benzeneacetic acid, 3-methyl-a-oxo-, ethyl ester supplier

Name
ETHYL 3-METHYLBENZOYLFORMATE
EINECS
CAS No. 66644-68-6
Article Data17
CAS DataBase
Density 1.106 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₂O₃
Boiling Point 293 °C at 760 mmHg
Molecular Weight 192.214
Flash Point 129.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Glyoxylic acid, m-tolyl-, ethylester (6CI);benzeneacetic acid, 3-methyl-α-oxo-, ethyl ester;Ethyl (3-methylphenyl)(oxo)acetate;
PSA 43.37000
LogP 1.74080

Benzeneacetic acid, 3-methyl-a-oxo-, ethyl ester Specification

The Benzeneacetic acid, 3-methyl-a-oxo-, ethyl ester, with the CAS registry number 66644-68-6, has the systematic name of ethyl (3-methylphenyl)(oxo)acetate. And the molecular formula of this chemical is C₁₁H₁₂O₃. It is a kind of organics, and should be stored in the dry and cool environment.

The physical properties of Benzeneacetic acid, 3-methyl-a-oxo-, ethyl ester are as following: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.76; (6)ACD/BCF (pH 7.4): 30.76; (7)ACD/KOC (pH 5.5): 404.35; (8)ACD/KOC (pH 7.4): 404.35; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 52.14 cm³; (15)Molar Volume: 173.7 cm³; (16)Polarizability: 20.67×10^-24cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.106 g/cm³; (19)Flash Point: 129.3 °C; (20)Enthalpy of Vaporization: 53.25 kJ/mol; (21)Boiling Point: 293 °C at 760 mmHg; (22)Vapour Pressure: 0.00178 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(ccc1)C)C(=O)OCC
(2)InChI: InChI=1/C11H12O3/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
(3)InChIKey: KSCQWCKUWIRNOQ-UHFFFAOYAN

Product Name

ETHYL 3-METHYLBENZOYLFORMATE

Benzeneacetic acid, 3-methyl-a-oxo-, ethyl ester Specification

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