ChemSpider 2D Image | (S)-citronellyl isobutyrate | C14H26O2

(S)-citronellyl isobutyrate

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID32700252

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate [ACD/IUPAC Name]
(3S)-3,7-Dimethyl-6-octen-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(S)-citronellyl isobutyrate
2-Méthylpropanoate de (3S)-3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
94086-62-1 [RN]
Propanoic acid, 2-methyl-, (3S)-3,7-dimethyl-6-octen-1-yl ester [ACD/Index Name]
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (S)-
202-616-7 [EINECS]
97-89-2 [RN]
citronellyl isobutyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1Q3N9HR255 [DBID]
UNII:1Q3N9HR255 [DBID]
UNII-1Q3N9HR255 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 289.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 89.7±19.9 °C
Index of Refraction: 1.445
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1974.74
ACD/KOC (pH 5.5): 7952.86
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1974.74
ACD/KOC (pH 7.4): 7952.86
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 257.3±3.0 cm3

Click to predict properties on the Chemicalize site


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