Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2019-11-26 02:55:21 UTC
Primary IDFDB000758
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctane
DescriptionOctane, also known as N-oktan or CH3-[CH2]6-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, octane is considered to be a hydrocarbon lipid molecule. Octane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octane is an alkane and gasoline tasting compound. Octane has been detected, but not quantified in, several different foods, such as orange bell peppers, green bell peppers, celeriacs, celery stalks, and red bell peppers. This could make octane a potential biomarker for the consumption of these foods. Octane is a potentially toxic compound.
CAS Number111-65-9
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]6-CH3ChEBI
N-OctaneChEBI
N-OktanChEBI
OktanChEBI
Heptane, methyl-biospider
Methylheptanebiospider
N-octanebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP4.73ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.61 m³·mol⁻¹ChemAxon
Polarizability16.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H18
IUPAC nameoctane
InChI IdentifierInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChI KeyTVMXDCGIABBOFY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
Classification
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Indirect biological role:

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 84.12%; H 15.88%DFC
Melting PointFp -56.8°DFC
Boiling PointBp 125.67°DFC
Experimental Water Solubility0.00066 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP5.18MILLER,MM ET AL. (1985)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.7DFC
Refractive Indexn20D 1.3974DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-6a16a91b5d2378134116Spectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-052o-9000000000-dff2329c36bee36d9e67Spectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-8dd19c0387246b61990cSpectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d2e1916d68421b915616Spectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-08fr-9600000000-0ad297c5bbdcd8255dfcSpectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-052o-9000000000-dff2329c36bee36d9e67Spectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-8dd19c0387246b61990cSpectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d2e1916d68421b915616Spectrum
GC-MSOctane, non-derivatized, GC-MS Spectrumsplash10-08fr-9600000000-0ad297c5bbdcd8255dfcSpectrum
Predicted GC-MSOctane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9100000000-734169bf6be23396487aSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-014i-9200000000-7fa018b6e4635a551621Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-05mo-9000000000-ad7800923a7f89ae82a7Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-0aru-9100000000-a5dddfe6f629d1371facSpectrum
MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positivesplash10-052o-9000000000-dff2329c36bee36d9e67Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0006-9000000000-8dd19c0387246b61990cSpectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0006-9000000000-0f2c1fefb3562ddd291cSpectrum
MS/MSLC-MS/MS Spectrum - CI-B (FINNIGAN-MAT 4500) , Positivesplash10-08fr-9600000000-0ad297c5bbdcd8255dfcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-3d7f12397b129744ef33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-c56ee324b0ebcfc751e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-fdc491d96317782d7412Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-eaa7ee0ef9699808e700Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-486b5b971ea4d9a97ecbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9600000000-9ddf08fb6c571b873cbeSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID349
ChEMBL IDCHEMBL134886
KEGG Compound IDC01387
Pubchem Compound ID356
Pubchem Substance IDNot Available
ChEBI ID17590
Phenol-Explorer IDNot Available
DrugBank IDDB02440
HMDB IDHMDB01485
CRC / DFC (Dictionary of Food Compounds) IDBGV37-P:BGV37-P
EAFUS IDNot Available
Dr. Duke IDN-OCTANE|OCTANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDOCT
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID111-65-9
GoodScent IDrw1270561
SuperScent IDNot Available
Wikipedia IDOctane
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
alkane
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).