ChemSpider 2D Image | Acoric acid | C15H24O4

Acoric acid

  • Molecular FormulaC15H24O4
  • Average mass268.349 Da
  • Monoisotopic mass268.167450 Da
  • ChemSpider ID32697989
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3R)-3-[(1S,4R)-1-Isobutyryl-4-methyl-3-oxocyclohexyl]butanoic acid [ACD/IUPAC Name]
(3R)-3-[(1S,4R)-1-Isobutyryl-4-methyl-3-oxocyclohexyl]butansäure [German] [ACD/IUPAC Name]
5956-06-9 [RN]
Acide (3R)-3-[(1S,4R)-1-isobutyryl-4-méthyl-3-oxocyclohexyl]butanoïque [French] [ACD/IUPAC Name]
Acoric acid
Cyclohexanepropanoic acid, β,4-dimethyl-1-(2-methyl-1-oxopropyl)-3-oxo-, (βR,1S,4R)- [ACD/Index Name]
rel-(βR,1S,4R)-β,4-Dimethyl-1-(2-methyl-1-oxopropyl)-3-oxocyclohexanepropanoic acid
09/06/5956
121058-88-6 [RN]

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

65WVB6DB6D [DBID]
UNII:65WVB6DB6D [DBID]
UNII-65WVB6DB6D [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 419.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±6.0 kJ/mol
Flash Point: 221.7±21.1 °C
Index of Refraction: 1.481
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 27.11
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 249.3±3.0 cm3

Click to predict properties on the Chemicalize site






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