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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:02 UTC
Update Date2019-07-23 07:17:25 UTC
HMDB IDHMDB0061905
Secondary Accession Numbers
  • HMDB61905
Metabolite Identification
Common Name(Z)-3-Octene
Description(Z)-3-Octene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds (Z)-3-Octene is possibly neutral.
Structure
Data?1563866245
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Name(3Z)-oct-3-ene
Traditional Name(3Z)-oct-3-ene
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])CCCC
InChI Identifier
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5-
InChI KeyYCTDZYMMFQCTEO-ALCCZGGFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0059 g/LALOGPS
logP10(4.52) g/LALOGPS
logP10(3.66) g/LChemAxon
logS10(-4.3) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.90431661259
DarkChem[M-H]-123.79731661259
DeepCCS[M+H]+133.39630932474
DeepCCS[M-H]-131.04830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-3-Octene[H]\C(CC)=C(/[H])CCCC950.1Standard polar33892256
(Z)-3-Octene[H]\C(CC)=C(/[H])CCCC798.0Standard non polar33892256
(Z)-3-Octene[H]\C(CC)=C(/[H])CCCC784.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-Octene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-95e3d868d369aa9a16fe2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-Octene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-3-Octene 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-Octene 10V, Positive-QTOFsplash10-03di-0900000000-595adad899c747a178ca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 20V, Positive-QTOFsplash10-03di-4900000000-ad7f507fb28d638a5b472017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 40V, Positive-QTOFsplash10-052f-9000000000-83d0cec4dc6ff11135ab2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 10V, Negative-QTOFsplash10-03di-0900000000-4ce918e1afc81d3cb91d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 20V, Negative-QTOFsplash10-03di-0900000000-b780faa26de21f94ddf32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 40V, Negative-QTOFsplash10-03dl-9400000000-8059ab54b76ee5ef24812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 10V, Positive-QTOFsplash10-0a4i-9000000000-f6ae0949898efe2c86092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 20V, Positive-QTOFsplash10-0a4i-9000000000-2863d5de185edac272f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 40V, Positive-QTOFsplash10-052f-9000000000-e796e4af69481e3825ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 20V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3-Octene 40V, Negative-QTOFsplash10-0udi-9000000000-b695d2cdb163b157166c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362722
PDB IDNot Available
ChEBI ID88861
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Chakrapani H, Liu C, Widenhoefer RA: Enantioselective cyclization/hydrosilylation of 1,6-enynes catalyzed by a cationic rhodium bis(phosphine) complex. Org Lett. 2003 Jan 23;5(2):157-9. [PubMed:12529129 ]
  2. Beuerle T, Schreier P, Brunerie P, Bicchi C, Schwab W: Absolute configuration of octanol derivatives in apple fruits. Phytochemistry. 1996 Sep;43(1):145-9. [PubMed:8987509 ]
  3. Beuerle T, Schwab W: Biosynthesis of R-(+)-octane-1,3-diol. Crucial role of beta-oxidation in the enantioselective generation of 1,3-diols in stored apples. Lipids. 1999 Jun;34(6):617-25. [PubMed:10405976 ]
  4. Kavvadias D, Beuerle T, Wein M, Boss B, Konig T, Schwab W: Novel 1,3-dioxanes from apple juice and cider. J Agric Food Chem. 1999 Dec;47(12):5178-83. [PubMed:10606591 ]
  5. Sandee AJ, Reek JN, Kamer PC, van Leeuwen PW: A silica-supported, switchable, and recyclable hydroformylation-hydrogenation catalyst. J Am Chem Soc. 2001 Sep 5;123(35):8468-76. [PubMed:11525653 ]
  6. Bertilsson SK, Sodergren MJ, Andersson PG: New catalysts for the base-promoted isomerization of epoxides to allylic alcohols. Broadened scope and near-perfect asymmetric induction. J Org Chem. 2002 Mar 8;67(5):1567-73. [PubMed:11871888 ]
  7. Urabe H, Suzuki D, Sasaki M, Sato F: Enol ester as an olefinic partner in enyne cyclization. A novel tandem cyclization to stereodefined bicyclo[3.3.0]octenes. J Am Chem Soc. 2003 Apr 9;125(14):4036-7. [PubMed:12670210 ]
  8. Arisawa M, Kozuki Y, Yamaguchi M: Rhodium-catalyzed regio- and stereoselective 1-seleno-2-thiolation of 1-alkynes. J Org Chem. 2003 Nov 14;68(23):8964-7. [PubMed:14604368 ]
  9. Zhao BJ, Shine HJ, Marx JN, Hofmann C, Whitmire KH: Addition of the phenoxathiin cation radical to alkenes and nonconjugated dienes. Formation of (E)- and (Z)-(10-phenoxathiiniumyl)alkenes and (E)- and (Z)-(10-phenoxathiiniumyl)dienes on basic alumina. J Org Chem. 2007 Aug 3;72(16):6154-61. Epub 2007 Jun 29. [PubMed:17602534 ]
  10. Flook MM, Jiang AJ, Schrock RR, Muller P, Hoveyda AH: Z-selective olefin metathesis processes catalyzed by a molybdenum hexaisopropylterphenoxide monopyrrolide complex. J Am Chem Soc. 2009 Jun 17;131(23):7962-3. doi: 10.1021/ja902738u. [PubMed:19462947 ]