ChemSpider 2D Image | (3aS,4R,6R,8aR)-2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl acetate | C17H26O2

(3aS,4R,6R,8aR)-2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl acetate

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID34995742

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4R,6R,8aR)-2-Isopropyliden-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl-acetat [German] [ACD/IUPAC Name]
(3aS,4R,6R,8aR)-2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl acetate [ACD/IUPAC Name]
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, acetate, (3aS,4R,6R,8aR)- [ACD/Index Name]
Acétate de (3aS,4R,6R,8aR)-2-isopropylidène-4,8-diméthyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulényle [French] [ACD/IUPAC Name]
117-98-6 [RN]
204-225-7 [EINECS]
UNII-Z5JO63XGNK
Vetiveryl acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 335.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 149.9±15.2 °C
Index of Refraction: 1.502
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5506.84
ACD/KOC (pH 5.5): 16570.30
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5506.84
ACD/KOC (pH 7.4): 16570.30
Polar Surface Area: 26 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 33.6±5.0 dyne/cm
Molar Volume: 263.0±5.0 cm3

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