Record Information
Version1.0
Creation date2011-10-02 06:37:50 UTC
Update date2015-07-21 07:01:05 UTC
Primary IDFDB029779
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(1R)-(+)-Fenchyl alcohol
DescriptionFlavouring compound [Superscent]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1,3,3-Trimethyl-2-norbornanolHMDB
1,3,3-Trimethylbicyclo(2.2.1)heptan-2-olHMDB
2-FenchanolHMDB
3,3-Dimethyl-8,9-dinorbornan-2-olHMDB
FEMA 2480HMDB
Fenchyl alcoholHMDB
Fenchylic alcoholHMDB
Fenchol, (1S-endo)-isomerMeSH
Fenchol, (exo)-isomerMeSH
endo-FencholMeSH
Fenchol, ((endo)-(+-))-isomerMeSH
Fenchol, ((exo)-(+-))-isomerMeSH
Fenchol, (1S-exo)-isomerMeSH
Fenchol, (endo)-isomerMeSH
FencholMeSH
Fenchol, (1R-endo)-isomerMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP2.3ALOGPS
logP2.15ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-0.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.16 m³·mol⁻¹ChemAxon
Polarizability18.51 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O
IUPAC name1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
InChI IdentifierInChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3
InChI KeyIAIHUHQCLTYTSF-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CCC(C)(C2)C1O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
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
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-03610ff0a989a69cf478View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-2391ca66f3cd432bb0a2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9200000000-5ec7cae22ebff3662328View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6704d50bcfa35df1f886View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-97c1aaad48d62ad0ab30View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9200000000-de1f34c5e46838e35a67View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-03610ff0a989a69cf478View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-2391ca66f3cd432bb0a2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9200000000-5ec7cae22ebff3662328View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-6704d50bcfa35df1f886View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-97c1aaad48d62ad0ab30View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9200000000-de1f34c5e46838e35a67View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9400000000-5297f0b29688722df06cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01x0-9520000000-7835ad73884f9d0dbde8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-ed507d1b1719e12edbc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1900000000-0fe0191c4bde6f56fa8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05aa-9500000000-f103d6927c834ced2778View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d7f7c5b94ca90ef60000View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-4ebc0294913d58ac18f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-2900000000-b92c9da7506b101aadc1View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6997371
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent ID6997371
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
lemon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
lime
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
grape
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
raspberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
camphoraceous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pepper
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference