(e)-Ocimene (YMDB15906)

Identification
YMDB IDYMDB15906
Name(e)-Ocimene
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
Descriptiontrans-Ocimene, also known as beta-ocimene, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, trans-ocimene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on trans-Ocimene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • (e)-3,7-Dimethylocta-1,3,6-triene
  • 3,7-Dimethyl-1,3E,6-octatriene
  • trans-3,7-Dimethylocta-1,3,6-triene
  • trans-beta-Ocimene
  • beta-Ocimene
  • trans-b-Ocimene
  • trans-Β-ocimene
  • b-Ocimene
  • Β-ocimene
  • (3E)-3,7-Dimethyl-1,3,6-octatriene
  • (3E)-3,7-Dimethylocta-1,3,6-triene
  • (e)-3,7-Dimethyloctatriene
  • (e)-beta -Ocimene
  • (E)-beta-Ocimene
  • (E)-Ocimene
  • 3,7-Dimethyl-(e)-1,3,6-octatriene
  • 3,7-Dimethyl-(e)-octatriene
  • beta -(e)-Ocimene
  • beta -trans-Ocimene
  • beta-trans-Ocimene
  • e-3,7-Dimethyl-1,3,6-octatriene
  • e-beta-Ocimene
  • trans-3,7-Dimethyl-1,3,6-octatriene
  • trans-beta -Ocimene
  • trans-Ocimene
  • (e)-b-Ocimene
  • (E)-β-Ocimene
  • (3E)-Ocimene
  • (E)-3,7-Dimethyl-1,3,6-octatriene
  • beta-(E)-Ocimene
  • β-(E)-Ocimene
  • β-trans-Ocimene
  • 3,7-Dimethyl-1,3,6-octatriene
CAS numberNot Available
WeightAverage: 136.234
Monoisotopic: 136.125200512
InChI KeyIHPKGUQCSIINRJ-CSKARUKUSA-N
InChIInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
IUPAC Name(3E)-3,7-dimethylocta-1,3,6-triene
Traditional IUPAC Nameβ-ocimene
Chemical FormulaC10H16
SMILESCC(C)=CC\C=C(/C)C=C
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP4.3ALOGPS
logP3.48ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.45 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
HerbFDB001465
HerbalFDB001465
SweetFDB001465
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9100000000-3e1ffc9c9e0b47e1d6ddJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-ee73cf7342b73141f4b2JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4900000000-2eaaf884de00c6502b64JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f80-9400000000-4cc164b437465a5878eaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-7a6775225dd2fcad42fcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-0149d94bf066009726a1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-6c29dab24724f8b32eceJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9600000000-6b5f470455096efc86c3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-83e72aa15e384587ebd8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-63f5dc5fee3a530dc16fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-cc6cf03fdb8fe15d9ed0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-3629c08e44aaa74c273cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-6dbcb07de1e825e783abJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-9000000000-a9f21d2f141933dc84a1JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-c9534182c6423a8162dcJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). "Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning." J Agric Food Chem. 2009 Nov 11;57(21):10313-22.19845354
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID64280
HMDB IDHMDB0030089
Pubchem Compound ID5281553
Kegg IDC09873
ChemSpider ID4444881
FOODB IDFDB001465
Wikipedia IDNot Available
BioCyc IDNot Available