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Showing Compound Fenchol (FDB013522)

Record Information
Version1.0
Creation date2010-04-08 22:10:46 UTC
Update date2019-11-26 03:08:33 UTC
Primary IDFDB013522
Secondary Accession Numbers
  • FDB005916
  • FDB029779
Chemical Information
FooDB NameFenchol
DescriptionFenchol, also known as endo-fenchol or fenchyl alcohol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Fenchol.
CAS Number1632-73-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,3,3-Trimethyl-2-norbornanolMeSH
endo-FencholMeSH
Fenchol, ((endo)-(+-))-isomerMeSH
Fenchol, ((exo)-(+-))-isomerMeSH
Fenchol, (1R-endo)-isomerMeSH
Fenchol, (1S-endo)-isomerMeSH
Fenchol, (1S-exo)-isomerMeSH
Fenchol, (endo)-isomerMeSH
Fenchol, (exo)-isomerMeSH
Fenchyl alcoholMeSH
1,3,3-trimethylbicyclo(2.2.1)Heptan-2-olHMDB
2-FenchanolHMDB
3,3-Dimethyl-8,9-dinorbornan-2-olHMDB
FEMA 2480HMDB
Fenchylic alcoholHMDB
FencholMeSH
1,3,3-Trimethylbicyclo(2.2.1)heptan-2-olbiospider
2-Norbornanol, 1,3,3-trimethyl-biospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-03610ff0a989a69cf478Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9100000000-2391ca66f3cd432bb0a2Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9200000000-5ec7cae22ebff3662328Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-6704d50bcfa35df1f886Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9100000000-97c1aaad48d62ad0ab30Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9200000000-de1f34c5e46838e35a67Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-03610ff0a989a69cf478Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9100000000-2391ca66f3cd432bb0a2Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9200000000-5ec7cae22ebff3662328Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-6704d50bcfa35df1f886Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9100000000-97c1aaad48d62ad0ab30Spectrum
GC-MS(-)-alpha-Fenchol, non-derivatized, GC-MS Spectrumsplash10-001i-9200000000-de1f34c5e46838e35a67Spectrum
Predicted GC-MS(-)-alpha-Fenchol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9400000000-5297f0b29688722df06cSpectrum
Predicted GC-MS(-)-alpha-Fenchol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01x0-9520000000-7835ad73884f9d0dbde8Spectrum
Predicted GC-MS(-)-alpha-Fenchol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-ed507d1b1719e12edbc12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1900000000-0fe0191c4bde6f56fa8c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05aa-9500000000-f103d6927c834ced27782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d7f7c5b94ca90ef600002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-4ebc0294913d58ac18f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-2900000000-b92c9da7506b101aadc12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-459bafe52d5b103e88a62021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-4094f7230adb483cf7e52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5c-6900000000-aabed757c552780da4722021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053i-9600000000-6fa6ff11a1ac49887bb32021-09-25View Spectrum
NMRNot Available
ChemSpider ID14665
ChEMBL IDCHEMBL1907996
KEGG Compound IDC02344
Pubchem Compound ID15406
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34932
CRC / DFC (Dictionary of Food Compounds) IDJDX31-I:JDX31-I
EAFUS ID1365
Dr. Duke IDFENCHOL|FENCHYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1632-73-1
GoodScent IDrw1011531
SuperScent IDNot Available
Wikipedia IDFenchol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
Name48318 flavorDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
camphor
  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.
borneol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine
  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.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).