Butanoic acid,2-methyl-, phenylmethyl ester supplier

Name
BENZYL-2-METHYLBUTYRATE
EINECS 260-169-3
CAS No. 56423-40-6
Article Data6
CAS DataBase
Density 1 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₆O₂
Boiling Point 254 °C at 760 mmHg
Molecular Weight 192.258
Flash Point 98.9 °C
Transport Information
Appearance LIQUID
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzyl2-methylbutyrate;
PSA 26.30000
LogP 2.77590

Butanoic acid,2-methyl-, phenylmethyl ester Specification

The Butanoic acid,2-methyl-, phenylmethyl ester, with CAS registry number 56423-40-6, has the systematic name of benzyl 2-methylbutanoate. Besides this, it is also called 2-methyl-butanoicaciphenylmethylester. And the chemical formula of this chemical is C₁₂H₁₆O₂. What's more, its EINECS is 260-169-3.

Physical properties of Butanoic acid,2-methyl-, phenylmethyl ester: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 203.09; (6)ACD/BCF (pH 7.4): 203.09; (7)ACD/KOC (pH 5.5): 1561.17; (8)ACD/KOC (pH 7.4): 1561.17; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 56.06 cm³; (15)Molar Volume: 192.1 cm³; (16)Polarizability: 22.22×10^-24cm³; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 1 g/cm³; (19)Flash Point: 98.9 °C; (20)Enthalpy of Vaporization: 49.14 kJ/mol; (21)Boiling Point: 254 °C at 760 mmHg; (22)Vapour Pressure: 0.0177 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)C(C)CC
(2)InChI: InChI=1/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
(3)InChIKey: PTKDIBUNVYIPOD-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
(5)Std. InChIKey: PTKDIBUNVYIPOD-UHFFFAOYSA-N

Product Name

BENZYL-2-METHYLBUTYRATE

Butanoic acid,2-methyl-, phenylmethyl ester Specification

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