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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:03 UTC
Update Date2019-07-23 07:17:25 UTC
HMDB IDHMDB0061906
Secondary Accession Numbers
  • HMDB61906
Metabolite Identification
Common Name(E)-3-Octene
Description(E)-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 (E)-3-Octene is possibly neutral.
Structure
Data?1563866245
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Name(3E)-oct-3-ene
Traditional Name(3E)-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-FNORWQNLSA-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
Polarizability15.56 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]+126.76231661259
DarkChem[M-H]-123.34531661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-3-Octene[H]\C(CC)=C(\[H])CCCC950.1Standard polar33892256
(E)-3-Octene[H]\C(CC)=C(\[H])CCCC798.0Standard non polar33892256
(E)-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 - (E)-3-Octene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-95e3d868d369aa9a16fe2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Octene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-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 - (E)-3-Octene 10V, Positive-QTOFsplash10-03di-0900000000-595adad899c747a178ca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Positive-QTOFsplash10-03di-4900000000-ad7f507fb28d638a5b472017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Positive-QTOFsplash10-052f-9000000000-83d0cec4dc6ff11135ab2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Negative-QTOFsplash10-03di-0900000000-4ce918e1afc81d3cb91d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Negative-QTOFsplash10-03di-0900000000-b780faa26de21f94ddf32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Negative-QTOFsplash10-03dl-9400000000-8059ab54b76ee5ef24812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Positive-QTOFsplash10-0a4i-9000000000-f6ae0949898efe2c86092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Positive-QTOFsplash10-0a4i-9000000000-2863d5de185edac272f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Positive-QTOFsplash10-052f-9000000000-e796e4af69481e3825ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 20V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Octene 40V, Negative-QTOFsplash10-0udi-9000000000-b695d2cdb163b157166c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
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 Compound638228
PDB IDNot Available
ChEBI ID88863
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. Srivastava PC, Callahan AP, Cunningham EB, Knapp FF Jr: Potential cerebral perfusion agents: synthesis and evaluation of a radioiodinated vinylalkylbarbituric acid analogue. J Med Chem. 1983 May;26(5):742-6. [PubMed:6842514 ]
  2. Kiviranta H, Tuomainen A, Reiman M, Laitinen S, Liesivuori J, Nevalainen A: Qualitative identification of volatile metabolites from two fungi and three bacteria species cultivated on two media. Cent Eur J Public Health. 1998 Nov;6(4):296-9. [PubMed:9919382 ]
  3. Baldwin JE, Burrell RC: Kinetics of thermal gas-phase isomerizations and fragmentations of cis- and trans-1-(E)-propenyl-2-methylcyclobutanes at 275 degrees C. J Org Chem. 2002 May 17;67(10):3249-56. [PubMed:12003532 ]
  4. Wakamiya A, Nishinaga T, Komatsu K: 1,2-dithiin annelated with bicyclo[2.2.2]octene frameworks. One-electron and two-electron oxidations and formation of a novel 2,3,5,6-tetrathiabicyclo[2.2.2]oct-7-ene radical cation with remarkable stability owing to a strong transannular interaction. J Am Chem Soc. 2002 Dec 18;124(50):15038-50. [PubMed:12475348 ]
  5. Qian H, Widenhoefer RA: Mechanism of the palladium-catalyzed intramolecular hydroalkylation of 7-octene-2,4-dione. J Am Chem Soc. 2003 Feb 26;125(8):2056-7. [PubMed:12590527 ]
  6. Lin YS, Chang SY, Yang MS, Rao CP, Peddinti RK, Tsai YF, Liao CC: Diels-Alder reactions of 4-triflyloxy-2,6,6-trimethyl-2,4-cyclohexadienone. An expedient methodology for the synthesis of bicyclo[2.2.2]oct-5-en-2-ones and bicyclo[2.2.2]octa-5,7-dien-2-ones. J Org Chem. 2004 Jan 23;69(2):447-58. [PubMed:14725459 ]
  7. 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 ]
  8. Strobel GA, Kluck K, Hess WM, Sears J, Ezra D, Vargas PN: Muscodor albus E-6, an endophyte of Guazuma ulmifolia making volatile antibiotics: isolation, characterization and experimental establishment in the host plant. Microbiology. 2007 Aug;153(Pt 8):2613-20. [PubMed:17660425 ]
  9. Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]