Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2018-05-29 01:16:30 UTC
Primary IDFDB015016
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Sesquiphellandrene
Descriptionbeta-Sesquiphellandrene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. beta-Sesquiphellandrene is possibly neutral.
CAS Number20307-83-9
Structure
Thumb
Synonyms
SynonymSource
b-SesquiphellandreneGenerator
Β-sesquiphellandreneGenerator
3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexeneHMDB
(-)-beta-SesquiphellandreneHMDB
3-(1,5-Dimethyl-4-hexenyl)-6-methylenecyclohexene, 9ciHMDB
beta-SesquiphellandereneHMDB
SesquiphellandreneHMDB
(-)-β-sesquiphellandrenebiospider
β-sesquiphellanderenebiospider
β-sesquiphellandrenebiospider
3-(1,5-Dimethyl-4-hexenyl)-6-methylenecyclohexene, 9CIdb_source
beta-Sesquiphellandrenebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP5.71ALOGPS
logP4.92ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.55 m³·mol⁻¹ChemAxon
Polarizability26.18 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H24
IUPAC name3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohex-1-ene
InChI IdentifierInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3
InChI KeyPHWISBHSBNDZDX-UHFFFAOYSA-N
Isomeric SMILESCC(CCC=C(C)C)C1CCC(=C)C=C1
Average Molecular Weight204.357
Monoisotopic Molecular Weight204.187800773
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 CompositionC 88.16%; H 11.84%DFC
Melting PointNot Available
Boiling PointBp1 90°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -3.99 (neat)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-da410262a5aa40a5141eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1590000000-ee4910c0211e359eb6d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ce9-5920000000-3de3009aefc4652d9bc3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9400000000-eb663137c6ef2baa559fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-62a38848141bb5a59eb5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-ff4a8c08da39e9922cfbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-1842c3f2bfe51c2cf850JSpectraViewer
ChemSpider ID453379
ChEMBL IDNot Available
KEGG Compound IDC16776
Pubchem Compound ID519764
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36163
CRC / DFC (Dictionary of Food Compounds) IDJXX85-L:JXX85-L
EAFUS IDNot Available
Dr. Duke IDSESQUIPHELLANDRENE|BETA-SESQUIPHELLANDRENE
BIGG IDNot Available
KNApSAcK IDC00007630
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID20307-83-9
GoodScent IDrw1103651
SuperScent IDNot Available
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 / Bioactivities
DescriptorIDDefinitionReference
anti rhinoviral22587 A substance that destroys or inhibits replication of viruses.DUKE
anti ulcer49201 One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract.DUKE
expectorant52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
stomachicDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
wood
  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
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  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.
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.