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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:15 UTC
Update Date2021-10-13 06:53:51 UTC
HMDB IDHMDB0036104
Secondary Accession Numbers
  • HMDB36104
Metabolite Identification
Common Name(Z)-3,7-Dimethyl-1,3,7-octatriene
Description(Z)-3,7-Dimethyl-1,3,7-octatriene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, (Z)-3,7-dimethyl-1,3,7-octatriene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on (Z)-3,7-Dimethyl-1,3,7-octatriene.
Structure
Data?1563862821
Synonyms
ValueSource
(Z)-a-OcimeneGenerator
(Z)-Α-ocimeneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(3Z)-3,7-dimethylocta-1,3,7-triene
Traditional Name(Z)-α-ocimene
CAS Registry Number6874-44-8
SMILES
CC(=C)CC\C=C(\C)C=C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8-
InChI KeyXJPBRODHZKDRCB-NTMALXAHSA-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
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.92 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.077 g/LALOGPS
logP10(4.25) g/LALOGPS
logP10(3.54) g/LChemAxon
logS10(-3.2) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.38 m³·mol⁻¹ChemAxon
Polarizability17.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.66131661259
DarkChem[M-H]-130.91331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0563-9100000000-78d822cc7ea3d4d888d72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Positive-QTOFsplash10-000i-3900000000-31590d3ec064e0778a012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Positive-QTOFsplash10-0f80-9500000000-660ddb94116418a5503b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Positive-QTOFsplash10-0udi-9000000000-3016f9b00b690ffa9f0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Negative-QTOFsplash10-000i-0900000000-db6aff387eb9210331b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Negative-QTOFsplash10-000i-0900000000-f81495e7c8ee457355da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Negative-QTOFsplash10-014i-9600000000-6690f6e3e648935564212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Positive-QTOFsplash10-001i-9000000000-c1ff139fc981dbd843c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Positive-QTOFsplash10-0a6r-9000000000-ac7432df8e1bd109488b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Positive-QTOFsplash10-0fvi-9000000000-fb8eac8b85c0cdd957e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 10V, Negative-QTOFsplash10-000i-1900000000-83e72aa15e384587ebd82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 20V, Negative-QTOFsplash10-000i-1900000000-0e38148b2a96ff463c562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,7-Dimethyl-1,3,7-octatriene 40V, Negative-QTOFsplash10-014i-9000000000-fb502e2aab4a526aa1052021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014947
KNApSAcK IDC00010307
Chemspider ID4576133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320249
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1595881
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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. [PubMed:16902246 ]
  3. 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. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.