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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:30:58 UTC
Update Date2022-03-07 02:55:15 UTC
HMDB IDHMDB0037273
Secondary Accession Numbers
  • HMDB37273
Metabolite Identification
Common Namebeta-Caryophyllene alcohol acetate
Descriptionbeta-Caryophyllene alcohol acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). beta-Caryophyllene alcohol acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). beta-Caryophyllene alcohol acetate is a dry, earthy, and woody tasting compound.
Structure
Data?1563863003
Synonyms
ValueSource
b-Caryophyllene alcohol acetateGenerator
b-Caryophyllene alcohol acetic acidGenerator
beta-Caryophyllene alcohol acetic acidGenerator
Β-caryophyllene alcohol acetateGenerator
Β-caryophyllene alcohol acetic acidGenerator
4,4,8-Trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-yl acetic acidGenerator
Chemical FormulaC17H28O2
Average Molecular Weight264.403
Monoisotopic Molecular Weight264.20893014
IUPAC Name4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-yl acetate
Traditional Name4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-yl acetate
CAS Registry Number62532-51-8
SMILES
CC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C
InChI Identifier
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3
InChI KeySJDDHMSVZMBJPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point40 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00068 g/LALOGPS
logP4.06ALOGPS
logP3.87ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.65 m³·mol⁻¹ChemAxon
Polarizability31.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+162.66631661259
DarkChem[M-H]-159.4231661259
DeepCCS[M-2H]-196.74730932474
DeepCCS[M+Na]+172.30130932474
AllCCS[M+H]+164.832859911
AllCCS[M+H-H2O]+161.632859911
AllCCS[M+NH4]+167.932859911
AllCCS[M+Na]+168.832859911
AllCCS[M-H]-172.032859911
AllCCS[M+Na-2H]-172.332859911
AllCCS[M+HCOO]-172.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-Caryophyllene alcohol acetateCC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C2306.9Standard polar33892256
beta-Caryophyllene alcohol acetateCC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C1741.7Standard non polar33892256
beta-Caryophyllene alcohol acetateCC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C1764.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Caryophyllene alcohol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-059w-9170000000-c51621510a69acf62e472017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Caryophyllene alcohol acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 10V, Positive-QTOFsplash10-014i-0090000000-4202e4ae545466f7dea52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 20V, Positive-QTOFsplash10-0ab9-1190000000-d0d4ab4e0051fe7da7c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 40V, Positive-QTOFsplash10-052g-9330000000-078a9009e90cb3f23a272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 10V, Negative-QTOFsplash10-03k9-1090000000-985c3d3ca24f9d8689492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 20V, Negative-QTOFsplash10-0229-2090000000-523f396e9fdda24efbe92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 40V, Negative-QTOFsplash10-0ab9-5390000000-9d850998fecc114fd6482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 10V, Positive-QTOFsplash10-066r-0090000000-4ba8d60affb3d46f57bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 20V, Positive-QTOFsplash10-0a4i-5290000000-14d229050f89ed3d4c052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 40V, Positive-QTOFsplash10-0a4i-9300000000-bfcfbada8c356f83888e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 10V, Negative-QTOFsplash10-03di-1090000000-a3bae63a6d4c96319f0f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 20V, Negative-QTOFsplash10-03di-1090000000-40f9176f8fee6390583d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Caryophyllene alcohol acetate 40V, Negative-QTOFsplash10-0a4l-9040000000-69b651c479a085d568f52021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016291
KNApSAcK IDNot Available
Chemspider ID55961
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62127
PDB IDNot Available
ChEBI ID602138
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .