Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:12 UTC
Update date2018-05-29 01:24:27 UTC
Primary IDFDB016050
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Caryophyllene alcohol
DescriptionConstituent of grapefruit juice, pimento berry, Korean chamchwi and the essential oils of Palmarosa, peppermint, clove, hop, pepper, bergamot and Sicilian sumac fruit (Rhus coriaria). Flavouring ingredient either alone or together with a-Caryophyllene alcohol KFS99-I. beta-Caryophyllene alcohol is found in many foods, some of which are citrus, pepper (spice), fruits, and herbs and spices.
CAS Number472-97-9
Structure
Thumb
Synonyms
SynonymSource
4,4,8-Trimethyl-tricyclo(6.3.1.02,5)dodecan-1-olHMDB
4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-olHMDB
4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-ol, 9ciHMDB
Caryolan-1-olHMDB
CaryophyllenolHMDB
beta-Caryophyllene alcoholMeSH
4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-ol, 9CIdb_source
caryolan-1-olbiospider
Caryophyllene alcohol, beta-biospider
Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0093 g/LALOGPS
logP3.52ALOGPS
logP3.43ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-0.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.5 m³·mol⁻¹ChemAxon
Polarizability27.43 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H26O
IUPAC name4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol
InChI IdentifierInChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3
InChI KeyFUQAYSQLAOJBBC-UHFFFAOYSA-N
Isomeric SMILESCC1(C)CC2C1CCC1(C)CCCC2(O)C1
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
Classification
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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 94-96°DFC
Boiling PointBp 287-297°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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-3920000000-b68753a0c64ca8112abcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0v7r-5290000000-2abb69265dc4b41e9d83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0090000000-f722d04da4e967382a9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1290000000-68742d2f6dacdd03ba4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054x-8910000000-6d5494cbf7239c6a6288View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-df53e329d8b4cb321660View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-78f3f8caa5d303c302f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3950000000-68721e6a300ef023c3c0View in MoNA
ChemSpider ID55073
ChEMBL IDCHEMBL1374805
KEGG Compound IDNot Available
Pubchem Compound ID61125
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37066
CRC / DFC (Dictionary of Food Compounds) IDKMG74-M:KMG74-M
EAFUS ID556
Dr. Duke IDBETA-CARYOPHYLLENE-ALCOHOL
BIGG IDNot Available
KNApSAcK IDC00021969
HET IDNot Available
Flavornet ID472-97-9
GoodScent IDrw1014751
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
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
moss
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).