Record Information
Version1.0
Creation date2010-04-08 22:11:32 UTC
Update date2019-11-26 03:10:53 UTC
Primary IDFDB014891
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFarnesol
DescriptionComponent of many flower absolutes [CCD] Farnesol is a natural organic compound which is an acyclic sesquiterpene alcohol found as a colorless liquid. It is insoluble in water, but miscible with oils. It is the building block of most, and possibly all, acyclic sesquiterpenoids and is an important starting compound for organic synthesis. [Wikipedia]. Farnesol is found in many foods, some of which are ginger, cumin, sweet basil, and highbush blueberry.
CAS Number4602-84-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.059 g/LALOGPS
logP4.84ALOGPS
logP4.16ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.98 m³·mol⁻¹ChemAxon
Polarizability28.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O
IUPAC name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
InChI IdentifierInChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
InChI KeyCRDAMVZIKSXKFV-YFVJMOTDSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\CC\C(C)=C\CO
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-014l-9200000000-8e5fae6943a545e4bc0b2014-09-20View Spectrum
GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, 1 TMS, GC-MS Spectrumsplash10-000x-9800000000-0366097ae9a2af6bafceSpectrum
GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, 1 TMS, GC-MS Spectrumsplash10-001l-9800000000-eec57a93bb5862e554f1Spectrum
GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, 1 TMS, GC-MS Spectrumsplash10-000x-8900000000-9c20df8f2d1959c137d7Spectrum
GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, non-derivatized, GC-MS Spectrumsplash10-000x-9800000000-0366097ae9a2af6bafceSpectrum
GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, non-derivatized, GC-MS Spectrumsplash10-001l-9800000000-eec57a93bb5862e554f1Spectrum
GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, non-derivatized, GC-MS Spectrumsplash10-000x-8900000000-9c20df8f2d1959c137d7Spectrum
Predicted GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4u-9830000000-5e08d59a4cc2e87c9984Spectrum
Predicted GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05xr-9860000000-2eeca721058a47519afdSpectrum
Predicted GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,7,11-Trimethyl-1,2,6,10-dodecatrienol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-003u-0790000000-578343425424f42c9d582017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-1590000000-88a1356fe7cab31719542016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-7930000000-81c18181dbd66735216a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-9400000000-e44ecbea8a96f84abd432016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0390000000-9beef594142e0da5de922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-1980000000-3b9708ac6185abaf6d962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05bf-4910000000-a8db2089f5647c8532ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0690000000-8a43271c10743cad1e3e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l2-4900000000-7dcaa3b1e66cfbe960c92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05gi-5930000000-9f54facb49232e1c6a462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-9600000000-55d109ed92e3da30c7ea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9100000000-bcc664ee21d185da076e2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
ChemSpider ID392816
ChEMBL IDCHEMBL25308
KEGG Compound IDC01126
Pubchem Compound ID445070
Pubchem Substance IDNot Available
ChEBI ID28600
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04305
CRC / DFC (Dictionary of Food Compounds) IDJXF41-J:JXF41-J
EAFUS ID1334
Dr. Duke IDFARNESOL
BIGG IDNot Available
KNApSAcK IDC00003132
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005091
SuperScent IDNot Available
Wikipedia IDFarnesol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSshow
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).