Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:48 UTC
Update date2018-05-29 01:06:20 UTC
Primary IDFDB013587
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-Fenchone
DescriptionIsolated from various essential oils e.g. Thuja occidentalis and Artemisia frigida. Flavouring ingredient [CCD]
CAS Number7787-20-4
Structure
Thumb
Synonyms
SynonymSource
1,3,3-Trimethyl-2-norbornanoneChEBI
1,3,3-Trimethyl-2-norcamphanoneChEBI
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-oneChEBI
(+)-FenchoneKegg
(1R,4S)-(+)-FenchoneHMDB
(1R,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-oneHMDB
(1R,4S)-Fenchan-2-oneHMDB
(1R,4S)-FenchoneHMDB
L-alpha-FenchoneHMDB
L-FenchoneHMDB
Fenchone, (1S)-isomerHMDB
Fenchone, (+-)-isomerHMDB
Fenchone, (1R)-isomerHMDB
(-)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-onemanual
(1R,4S)-(-)-Fenchonemanual
FEMA 4519db_source
Predicted Properties
PropertyValueSource
Water Solubility0.88 g/LALOGPS
logP2.54ALOGPS
logP3.06ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.54 m³·mol⁻¹ChemAxon
Polarizability17.85 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16O
IUPAC name1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
InChI IdentifierInChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
InChI KeyLHXDLQBQYFFVNW-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CCC(C)(C2)C1=O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
Classification
Description belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Fenchane monoterpenoid
  • Bicyclic monoterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 78.90%; H 10.59%; O 10.51%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -67DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-39548fbec25228381f9bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-a6f20ad638918f01e975View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-39548fbec25228381f9bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-a6f20ad638918f01e975View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0043-9400000000-8a489af79633badeca62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-24a8ed13cef6845f9becView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5900000000-48ac2ef18d27307d28a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9200000000-a262db5efd11c7793ea7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-611d1944cb83d52bd473View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-aa8c9e54bea95cd3d999View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01c9-5900000000-7356fe255f32eabff21cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00lr-9000000000-0490bda5c76f7c0af3bdView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC09859
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI ID36612
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJRN54-N:JRT97-G
EAFUS ID2021
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00011027
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1044071
SuperScent IDNot Available
Wikipedia IDFenchone
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
camphor
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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.
woody
  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