ChemSpider 2D Image | (3S)-3-Sulfanylheptyl acetate | C9H18O2S

(3S)-3-Sulfanylheptyl acetate

  • Molecular FormulaC9H18O2S
  • Average mass190.303 Da
  • Monoisotopic mass190.102753 Da
  • ChemSpider ID34984622

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Sulfanylheptyl acetate [ACD/IUPAC Name]
(3S)-3-Sulfanylheptyl-acetat [German] [ACD/IUPAC Name]
1-Heptanol, 3-mercapto-, acetate, (3S)- [ACD/Index Name]
Acétate de (3S)-3-sulfanylheptyle [French] [ACD/IUPAC Name]
3-Mercaptoheptyl acetate
548774-80-7 [RN]
UNII-4DR80W0YR1

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 125.1±10.5 °C
Index of Refraction: 1.460
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.66
ACD/KOC (pH 5.5): 958.01
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.58
ACD/KOC (pH 7.4): 957.28
Polar Surface Area: 65 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 195.0±3.0 cm3

Click to predict properties on the Chemicalize site


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