ChemSpider 2D Image | 3-Methylbutyl (2S)-hydroxy(phenyl)acetate | C13H18O3

3-Methylbutyl (2S)-hydroxy(phenyl)acetate

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID34992308

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-Hydroxy(phényl)acétate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl (2S)-hydroxy(phenyl)acetate [ACD/IUPAC Name]
3-Methylbutyl-(2S)-hydroxy(phenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-, 3-methylbutyl ester, (αS)- [ACD/Index Name]
226-535-1 [EINECS]
5421-04-5 [RN]
Isoamyl mandelate
UNII-MCC49E3509

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

Density: 1.1±0.1 g/cm3
Boiling Point: 323.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 130.0±15.1 °C
Index of Refraction: 1.514
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.00
ACD/KOC (pH 5.5): 547.63
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.00
ACD/KOC (pH 7.4): 547.62
Polar Surface Area: 47 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 206.9±3.0 cm3

Click to predict properties on the Chemicalize site


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