b-Farnesene (CHEM010757)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:27:36 UTC
Update Date2016-11-09 01:14:15 UTC
Accession NumberCHEM010757
Identification
Common Nameb-Farnesene
ClassSmall Molecule
DescriptionA beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(6E)-7,11-Dimethyl-3-methylene-1,6,10-dodecatrieneChEBI
(e)-7,11-Dimethyl-3-methylenedodeca-1,6,10-trieneChEBI
beta-FarneseneChEBI
beta-trans-FarneseneChEBI
trans-7,11-Dimethyl-3-methylene-1,6,10-dodecatrieneChEBI
b-FarneseneGenerator
Β-farneseneGenerator
b-trans-FarneseneGenerator
Β-trans-farneseneGenerator
(e)-b-FarneseneGenerator
(e)-Β-farneseneGenerator
(E)-beta-FarneseneChEBI, KEGG
trans-b-FarneseneGenerator
trans-β-FarneseneGenerator
(E)-7,11-Dimethyl-3-methylene-1,6,10-dodecatrienePhytoBank
trans-beta-FarnesenePhytoBank
Chemical FormulaC15H24
Average Molecular Mass204.357 g/mol
Monoisotopic Mass204.188 g/mol
CAS Registry Number18794-84-8
IUPAC Name(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
Traditional Nameβ-farnesene
SMILES[H]\C(CCC(=C)C=C)=C(\C)CCC=C(C)C
InChI IdentifierInChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
InChI KeyJSNRRGGBADWTMC-NTCAYCPXSA-N
Chemical Taxonomy
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
  • Alkatetraene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP5.7ALOGPS
logP5.2ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity72.18 m³·mol⁻¹ChemAxon
Polarizability26.89 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9100000000-0de28d2b36d20fb36076Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9100000000-f65ac7d94ccd703ca91dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9300000000-b9d4d3c4eb1b8ad6bb3dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9100000000-0de28d2b36d20fb36076Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9100000000-f65ac7d94ccd703ca91dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9300000000-b9d4d3c4eb1b8ad6bb3dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-9800000000-3bc4e66181d2648448f2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2590000000-97aec58a39dbd95191c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0api-9820000000-5cfce39fed14f59cb32cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9100000000-b58552bbf4bf6991f239Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-8679dd3e5f4e50a4cdedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-6ebdcd800d0f42496ce2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg9-4900000000-74d9a26b7a0e990038ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0290000000-452458c093084cfa4678Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mn-5900000000-43455a50f927d4e73685Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-060s-9710000000-994d4c69028890070859Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7l-9300000000-4a11eb2cdd00336af5afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lgl-9100000000-0525b6ed5a080a68463bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062763
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00003131
BiGG IDNot Available
BioCyc IDCPD-8239
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID10418
PubChem Compound ID5281517
Kegg Compound IDC09666
YMDB IDYMDB16101
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12481088
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1495034
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15260221
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15586262
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=17066793
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19328854
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22178597
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22427877
9.
10.