OCIMENE (CHEM006937)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:19:35 UTC
Update Date2016-11-09 01:09:50 UTC
Accession NumberCHEM006937
Identification
Common NameOCIMENE
ClassSmall Molecule
DescriptionA beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer).
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-3,7-Dimethylocta-1,3,6-trieneChEBI
3,7-Dimethyl-1,3E,6-octatrieneChEBI
trans-3,7-Dimethylocta-1,3,6-trieneChEBI
trans-beta-OcimeneChEBI
beta-OcimeneKegg
trans-b-OcimeneGenerator
trans-Β-ocimeneGenerator
b-OcimeneGenerator
Β-ocimeneGenerator
(3E)-3,7-Dimethyl-1,3,6-octatrieneHMDB
(3E)-3,7-Dimethylocta-1,3,6-trieneHMDB
(e)-3,7-DimethyloctatrieneHMDB
(e)-beta -OcimeneHMDB
(E)-beta-OcimeneHMDB
(E)-OcimeneHMDB
3,7-Dimethyl-(e)-1,3,6-octatrieneHMDB
3,7-Dimethyl-(e)-octatrieneHMDB
beta -(e)-OcimeneHMDB
beta -trans-OcimeneHMDB
beta-trans-OcimeneHMDB
e-3,7-Dimethyl-1,3,6-octatrieneHMDB
e-beta-OcimeneHMDB
trans-3,7-Dimethyl-1,3,6-octatrieneHMDB
trans-beta -OcimeneHMDB
trans-OcimeneHMDB
(e)-b-OcimeneGenerator
(E)-β-OcimeneGenerator
(3E)-OcimenePhytoBank
(E)-3,7-Dimethyl-1,3,6-octatrienePhytoBank
beta-(E)-OcimenePhytoBank
β-(E)-OcimenePhytoBank
β-trans-OcimenePhytoBank
3,7-Dimethyl-1,3,6-octatrienePhytoBank
Chemical FormulaC10H16
Average Molecular Mass136.234 g/mol
Monoisotopic Mass136.125 g/mol
CAS Registry Number13877-91-3
IUPAC Name(3E)-3,7-dimethylocta-1,3,6-triene
Traditional Nameβ-ocimene
SMILESCC(C)=CC\C=C(/C)C=C
InChI IdentifierInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
InChI KeyIHPKGUQCSIINRJ-CSKARUKUSA-N
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
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 Solubility0.17 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9100000000-3e1ffc9c9e0b47e1d6ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-ee73cf7342b73141f4b2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4900000000-2eaaf884de00c6502b64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f80-9400000000-4cc164b437465a5878eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-7a6775225dd2fcad42fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-0149d94bf066009726a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-6c29dab24724f8b32eceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9600000000-6b5f470455096efc86c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-83e72aa15e384587ebd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-63f5dc5fee3a530dc16fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-cc6cf03fdb8fe15d9ed0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-3629c08e44aaa74c273cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9000000000-6dbcb07de1e825e783abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-9000000000-a9f21d2f141933dc84a1Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-c9534182c6423a8162dcSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0030089
FooDB IDFDB001465
Phenol Explorer IDNot Available
KNApSAcK IDC00000862
BiGG IDNot Available
BioCyc IDCPD-4889
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4444881
ChEBI ID64280
PubChem Compound ID5281553
Kegg Compound IDC09873
YMDB IDYMDB15906
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12428002
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12624761
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17260255
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17334921
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19347799
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19538549
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19634337
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=19634338
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20378980
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=20575390
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=20839643
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=21213991
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=21425693
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=21815435
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22224304
16. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
17. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
18. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
19. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
20. Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.
21. The lipid handbook with CD-ROM