ChemSpider 2D Image | (1S)-1-Phenylethyl 2-methylpropanoate | C12H16O2

(1S)-1-Phenylethyl 2-methylpropanoate

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID34991856

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S)-1-Phenylethyl 2-methylpropanoate [ACD/IUPAC Name]
(1S)-1-Phenylethyl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1S)-1-phényléthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1S)-1-phenylethyl ester [ACD/Index Name]
231-894-2 [EINECS]
7775-39-5 [RN]
UNII-K9REG8PIWP
α-METHYLBENZYL ISOBUTYRATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 243.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 91.3±17.1 °C
Index of Refraction: 1.493
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.59
ACD/KOC (pH 5.5): 1997.64
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.59
ACD/KOC (pH 7.4): 1997.64
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 192.9±3.0 cm3

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