ChemSpider 2D Image | (2R)-(-)-?-isomethylionyl acetate | C16H26O2

(2R)-(-)-?-isomethylionyl acetate

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID32699377

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-(-)-?-isomethylionyl acetate
(2R,3E)-3-Methyl-4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-buten-2-yl acetate [ACD/IUPAC Name]
(2R,3E)-3-Methyl-4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-3-buten-2-yl-acetat [German] [ACD/IUPAC Name]
3-Buten-2-ol, 3-methyl-4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, acetate, (2R,3E)- [ACD/Index Name]
945760-16-7 [RN]
Acétate de (2R,3E)-3-méthyl-4-[(1S)-2,6,6-triméthyl-2-cyclohexén-1-yl]-3-butén-2-yle [French] [ACD/IUPAC Name]
271-437-4 [EINECS]
68555-61-3 [RN]
UNII-65HMI3WU1Q
α-ISOMETHYLIONYL ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DCQ72BKA81 [DBID]
UNII:DCQ72BKA81 [DBID]
UNII-DCQ72BKA81 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 310.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 94.0±23.2 °C
Index of Refraction: 1.501
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2679.51
ACD/KOC (pH 5.5): 9894.58
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2679.51
ACD/KOC (pH 7.4): 9894.58
Polar Surface Area: 26 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 261.7±3.0 cm3

Click to predict properties on the Chemicalize site


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