Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2018-05-28 19:27:42 UTC
Primary IDFDB015018
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6,10-Bisabolatriene
DescriptionFlavouring ingredient used singly or as mixed isomers. Component of FEMA 3331. See also 2,7,10-Bisabolatriene JHG85-W. 2,6,10-Bisabolatriene is found in many foods, some of which are wild carrot, anise, peppermint, and ginger.
CAS Number13062-00-5
Structure
Thumb
Synonyms
SynonymSource
(e)-g-BisaboleneGenerator
(e)-Γ-bisaboleneGenerator
(Z)-Laquo gammaraquo -bisaboleneHMDB
(e)-gamma-BisaboleneChEBI
(e)-γ-bisaboleneGenerator
1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexenebiospider
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-biospider
2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptenebiospider
4-(1,5-Dimethyl-4-hexenylidene)-1-methylcyclohexene, 9CIdb_source
4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexenebiospider
6-Methyl-2-(4-methylcyclohex-3-enyl)hept-1,5-dienebiospider
a-Bisabolene (obsol.)db_source
bisabola-1(10),4,7(11)-trienebiospider
Bisabolenebiospider
Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-biospider
Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-biospider
g-Bisabolenedb_source
g-Limenedb_source
Gamma-bisabolenbiospider
Gamma-bisabolenebiospider
Limenebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP5.88ALOGPS
logP4.78ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.09 m³·mol⁻¹ChemAxon
Polarizability26.87 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H24
IUPAC name(4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene
InChI IdentifierInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-
InChI KeyXBGUIVFBMBVUEG-PFONDFGASA-N
Isomeric SMILESCC(C)=CCC\C(C)=C1/CCC(C)=CC1
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
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
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ku-7900000000-f0996e8952fb933ec1a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3790000000-d9bfff51a973f095b0f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-6910000000-b3ba4af91c15ca820f02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9400000000-c572c8e71209344306bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-b9ec3a3fca68549c9c68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-c4fd97be688246991a84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-4900000000-85130b2dad3062d4c601View in MoNA
ChemSpider ID4509327
ChEMBL IDNot Available
KEGG Compound IDC19748
Pubchem Compound ID5352437
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36154
CRC / DFC (Dictionary of Food Compounds) IDJXX99-S:JXX99-S
EAFUS ID341
Dr. Duke IDBISABOLENE|GAMMA-BISABOLENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012441
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
irritantDUKE
perfume48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
myrrh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
opoponax
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).