Record Information
Version1.0
Creation date2010-04-08 22:08:34 UTC
Update date2018-05-28 23:23:30 UTC
Primary IDFDB009411
Secondary Accession Numbers
  • FDB016974
Chemical Information
FooDB Name2-Ethyl-1,3,3-trimethyl-2-norbornanol
Description2-Ethyl-1,3,3-trimethyl-2-norbornanol 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 2-Ethyl-1,3,3-trimethyl-2-norbornanol.
CAS Number18368-91-7
Structure
Thumb
Synonyms
SynonymSource
2-Ethyl-1,3,3-trimethyl-bicyclo(2.2.1)heptan-2-olHMDB
2-Ethyl-1,3,3-trimethyl-bicyclo(2.2.2)heptan-2-olHMDB
2-Ethyl-1,3,3-trimethylbicyclo(2.2.1)heptan-2-olHMDB
2-EthylfencholHMDB
Ethyl fencholHMDB
Ethyl-1,3,3-trimethyl-bicyclo(2.2.1)heptan-2-olHMDB
Ethyl-1,3,3-trimethylbicyclo(2.2.1)heptan-2-olHMDB
2-Norbornanol, 2-ethyl-1,3,3-trimethyl-biospider
Bicyclo(2.2.1)heptan-2-ol, 2-ethyl-1,3,3-trimethyl-biospider
Bicyclo(2.2.1)heptan-2-ol, ethyl-1,3,3-trimethyl-biospider
Bicyclo(2.2.2)heptan-2-ol, 2-ethyl-1,3,3-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.69ALOGPS
logP2.95ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability22.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O
IUPAC name2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
InChI IdentifierInChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3
InChI KeyKIPCKEJKGCXRGA-UHFFFAOYSA-N
Isomeric SMILESCCC1(O)C(C)(C)C2CCC1(C)C2
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
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
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-1,3,3-trimethyl-2-norbornanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-003r-9700000000-08ac3da0a1ee77df161cSpectrum
Predicted GC-MS2-Ethyl-1,3,3-trimethyl-2-norbornanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009i-9360000000-173ca3d915b999b403ceSpectrum
Predicted GC-MS2-Ethyl-1,3,3-trimethyl-2-norbornanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl-1,3,3-trimethyl-2-norbornanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0900000000-209342f8dad3015e930dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-2900000000-1201b146a793aa6c976bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008d-9600000000-53e2a24f6bd1716633a2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-cbafe39db8522dc50a2eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-4601e92cb348ea74076aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gis-1900000000-04d11d516e567e4b07f2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-1900000000-78daa6726bbf55a07610Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-0900000000-31d193aba2d2bbd68f9bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9200000000-c49b11c993f2544830d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2d87f53c30e614a48654Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-8ba66844ce87c1d3388cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-0900000000-02f69c4394e09f40ee4eSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID106997
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 ID1316
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024171
SuperScent ID106997
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
lime
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ground
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rooty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
damp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor
  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