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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2019-07-23 06:11:04 UTC
HMDB IDHMDB0032449
Secondary Accession Numbers
  • HMDB32449
Metabolite Identification
Common Name1-Octene
Description1-Octene, also known as alpha-octylene or 1-caprylene, 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. 1-Octene is possibly neutral. 1-Octene is a gasoline tasting compound. Outside of the human body, 1-Octene is found, on average, in the highest concentration within milk (cow). 1-Octene has also been detected, but not quantified in, corns. This could make 1-octene a potential biomarker for the consumption of these foods. An octene with an unsaturation C-1.
Structure
Data?1563862264
Synonyms
ValueSource
1-C8H16ChEBI
1-CapryleneChEBI
alpha-OcteneChEBI
alpha-OctyleneChEBI
CapryleneChEBI
N-1-OcteneChEBI
a-OcteneGenerator
Α-octeneGenerator
a-OctyleneGenerator
Α-octyleneGenerator
1-OctyleneHMDB
Alkenes, C7-9, C8-richHMDB
alpha Olefins (petroleum), (C8-C9) cutHMDB
C8-9 alpha-AlkenesHMDB
Neodene 8HMDB
Oct-1-eneHMDB
Octene (petroleum)HMDB
OCTENE-1HMDB
OctyleneHMDB
1-OcteneChEBI
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Nameoct-1-ene
Traditional Name1-octene
CAS Registry Number111-66-0
SMILES
CCCCCCC=C
InChI Identifier
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
InChI KeyKWKAKUADMBZCLK-UHFFFAOYSA-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 Descriptors
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-101.7 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0041 mg/mL at 25 °CNot Available
LogP4.57Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP4.61ALOGPS
logP3.72ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.65 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-9c549655d7559b3ec197Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-0d12e31b62f696bdc7edSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-6cb6889208c6913b8488Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0c00-9200000000-aaad45069e2199eb6947Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-9c549655d7559b3ec197Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-0d12e31b62f696bdc7edSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-6cb6889208c6913b8488Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0c00-9200000000-aaad45069e2199eb6947Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-7544d6eebadc419351aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-0eb230ebf10cb2595ac0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7900000000-c2075a6f5b17ab273f9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-8da8443eabbf50f68140Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-df948f7a26d67bf2b3edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-e7cdc2777fa6109edfb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9300000000-1321f6bb3fc6c4e0e688Spectrum
Biological Properties
Cellular Locations
  • 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
FoodDB IDFDB009958
KNApSAcK IDNot Available
Chemspider ID7833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octene
METLIN IDNot Available
PubChem Compound8125
PDB IDNot Available
ChEBI ID46708
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .