ChemSpider 2D Image | (+)-?-caryophyllene alcohol | C15H26O

(+)-?-caryophyllene alcohol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID26333017

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-?-caryophyllene alcohol
(1S,2R,5S,8R)-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-ol [German] [ACD/IUPAC Name]
(1S,2R,5S,8R)-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-ol [ACD/IUPAC Name]
(1S,2R,5S,8R)-4,4,8-Triméthyltricyclo[6.3.1.02,5]dodécan-1-ol [French] [ACD/IUPAC Name]
1332610-95-3 [RN]
Tricyclo[6.3.1.02,5]dodecan-1-ol, 4,4,8-trimethyl-, (1S,2R,5S,8R)- [ACD/Index Name]
(+)-caryolan-1-ol
(+)-β-caryophyllene alcohol
(1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.0(2,5)]dodecan-1-ol
(1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R9P5NAP0JZ [DBID]
UNII:R9P5NAP0JZ [DBID]
  • Miscellaneous

    • Chemical Class:

      A carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1S,2R,5S,8R-diastereoisomer). ChEBI CHEBI:63196
      A carbotricyclic compound that is tricyclo[6.3.1.0<smallsup>2,5</smallsup>]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1<stereo>S </stereo>,2<stereo>R</stereo>,5<stereo>S</stereo>,8<stereo>R</stereo>-diastereoisomer). ChEBI CHEBI:63196
      A carbotricyclic compound that is tricyclo[6.3.1.02,5]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1S; ,2R,5S,8R-diastereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63196

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.0±6.0 kJ/mol
Flash Point: 123.6±10.9 °C
Index of Refraction: 1.520
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1614.09
ACD/KOC (pH 5.5): 6883.87
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1614.09
ACD/KOC (pH 7.4): 6883.87
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 219.8±3.0 cm3

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