Record Information
Version1.0
Creation date2010-04-08 22:11:59 UTC
Update date2019-11-26 03:12:01 UTC
Primary IDFDB015669
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Caryophyllene alcohol
Descriptionalpha-Caryophyllene alcohol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review a significant number of articles have been published on alpha-Caryophyllene alcohol.
CAS Number4586-22-5
Structure
Thumb
Synonyms
SynonymSource
a-Caryophyllene alcoholGenerator
Α-caryophyllene alcoholGenerator
11-ApollanolHMDB
alpha-CaryophyllenolHMDB
ApollanolHMDB
decahydro-2,2,4,8-Tetramethyl-4,8-methanoazulen-9-ol, 9ciHMDB
α-caryophyllene alcoholbiospider
α-caryophyllenolbiospider
alpha-Caryophyllene alcoholbiospider
Decahydro-2,2,4,8-tetramethyl-4,8-methanoazulen-9-ol, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.47ALOGPS
logP3.44ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-0.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.13 m³·mol⁻¹ChemAxon
Polarizability27.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O
IUPAC name(1R,2S,6R,7S)-1,4,4,7-tetramethyltricyclo[5.3.1.0²,⁶]undecan-11-ol
InChI IdentifierInChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12?,14+,15-
InChI KeyMJYUBUQHKCAJQR-YABAYLBRSA-N
Isomeric SMILES[H][C@]12CC(C)(C)C[C@@]1([H])[C@]1(C)CCC[C@@]2(C)C1O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
Classification
Description Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclic alcohols and derivatives
Alternative Parents
Substituents
  • Cyclic alcohol
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.02%; H 11.78%; O 7.19%DFC
Melting PointMp 118.5-119.5°DFC
Boiling PointBp10 143-152°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Caryophyllene alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002b-9720000000-daf56662e45c5520818bSpectrum
Predicted GC-MSalpha-Caryophyllene alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ba-9170000000-b5608b5b44eacb1e2547Spectrum
Predicted GC-MSalpha-Caryophyllene alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0090000000-a4df5da790dd916ac28aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-2090000000-cf105854a27aa518742eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9400000000-8bb9051b916e9d8da986Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f4c0ac8a82821f9d7612Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-1317382ed4525fb8c705Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-2490000000-3ab976d1f9775158fc42Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-cb4f65b8c57f5a11b28bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fs-6980000000-df79cb4e7cd0d25233d8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9200000000-342be61e184368437703Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e49Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e49Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e49Spectrum
NMRNot Available
ChemSpider ID454619
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID521185
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36732
CRC / DFC (Dictionary of Food Compounds) IDKFS99-I:KFS99-I
EAFUS ID557
Dr. Duke IDCARYOPHYLLENE-ALCOHOL
BIGG IDNot Available
KNApSAcK IDC00021968
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID4586-22-5
GoodScent IDrw1014771
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
earth
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).