Record Information
Version1.0
Creation date2010-04-08 22:08:53 UTC
Update date2020-02-24 19:10:58 UTC
Primary IDFDB009958
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Octene
Description1-Octene, also known as 1-caprylene or alpha-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. 1-Octene is a gasoline tasting compound. 1-Octene is found, on average, in the highest concentration within milk (cow). 1-Octene has also been detected, but not quantified in, corns (Zea mays). This could make 1-octene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Octene.
CAS Number111-66-0
Structure
Thumb
Synonyms
SynonymSource
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
α-octenebiospider
α-octylenebiospider
Alkenes, C8-9 alpha-biospider
alpha olefins (petroleum), (C8-C9) cutbiospider
Alpha-octenebiospider
Alpha-octylenebiospider
n-1-Octenebiospider
α-octeneGenerator
α-octyleneGenerator
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
Chemical FormulaC8H16
IUPAC nameoct-1-ene
InChI IdentifierInChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
InChI KeyKWKAKUADMBZCLK-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC=C
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-101.7 oC
Boiling PointNot Available
Experimental Water Solubility0.0041 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP4.57HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-9c549655d7559b3ec197Spectrum
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-0d12e31b62f696bdc7edSpectrum
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-6cb6889208c6913b8488Spectrum
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-0c00-9200000000-aaad45069e2199eb6947Spectrum
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-9c549655d7559b3ec197Spectrum
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-0d12e31b62f696bdc7edSpectrum
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-6cb6889208c6913b8488Spectrum
GC-MS1-Octene, non-derivatized, GC-MS Spectrumsplash10-0c00-9200000000-aaad45069e2199eb6947Spectrum
Predicted GC-MS1-Octene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9000000000-7544d6eebadc419351aeSpectrum
Predicted GC-MS1-Octene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Octene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-0eb230ebf10cb2595ac02016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7900000000-c2075a6f5b17ab273f9b2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-8da8443eabbf50f681402016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-df948f7a26d67bf2b3ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-e7cdc2777fa6109edfb12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9300000000-1321f6bb3fc6c4e0e6882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-11928ed622f3341a1add2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-11928ed622f3341a1add2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-fe9561358d52ebac147b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9100000000-6f7a19fa3f06790721a62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-36005b3acef8840900da2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-a9ede34179393fd454f22021-09-24View Spectrum
NMRNot Available
ChemSpider ID7833
ChEMBL IDCHEMBL1376677
KEGG Compound IDNot Available
Pubchem Compound ID8125
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32449
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2763
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1155991
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
gasoline
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference