Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2015-07-20 23:28:14 UTC
Primary IDFDB016291
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Caryophyllene alcohol acetate
DescriptionFlavouring ingredient. Not reported in nature
CAS Number62532-51-8
Structure
Thumb
Synonyms
SynonymSource
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
Beta-caryophyllene alcohol acetatebiospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H28O2
IUPAC name4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-yl acetate
InChI IdentifierInChI=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
Isomeric SMILESCC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C
Average Molecular Weight264.403
Monoisotopic Molecular Weight264.20893014
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.22%; H 10.67%; O 12.10%DFC
Melting PointMp 40°DFC
Boiling PointBp10 149-152°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd174 1.003DFC
Refractive Indexn17D 1.4919DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059w-9170000000-c51621510a69acf62e47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-4202e4ae545466f7dea5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1190000000-d0d4ab4e0051fe7da7c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9330000000-078a9009e90cb3f23a27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-1090000000-985c3d3ca24f9d868949View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-2090000000-523f396e9fdda24efbe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-5390000000-9d850998fecc114fd648View in MoNA
ChemSpider ID55961
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62127
Pubchem Substance IDNot Available
ChEBI ID602138
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37273
CRC / DFC (Dictionary of Food Compounds) IDKMG74-M:KQF81-J
EAFUS ID559
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1061391
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  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