CHEBI:17590 - octane

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ChEBI Name octane
ChEBI ID CHEBI:17590
Definition A straight chain alkane composed of 8 carbon atoms.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44621, CHEBI:7723, CHEBI:14680, CHEBI:25645, CHEBI:25465
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Formula C8H18
Net Charge 0
Average Mass 114.22852
Monoisotopic Mass 114.141
InChI InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKey TVMXDCGIABBOFY-UHFFFAOYSA-N
SMILES CCCCCCCC
Roles Classification
Biological Role(s): xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
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ChEBI Ontology
Outgoing octane (CHEBI:17590) has role xenobiotic (CHEBI:35703)
octane (CHEBI:17590) is a alkane (CHEBI:18310)
Incoming 1,2:7,8-diepoxyoctane (CHEBI:23705) has parent hydride octane (CHEBI:17590)
1,8-diaminooctane (CHEBI:73112) has parent hydride octane (CHEBI:17590)
1,8-dichloro-perfluorooctane (CHEBI:38872) has parent hydride octane (CHEBI:17590)
2-butyl-1-octanol (CHEBI:84235) has parent hydride octane (CHEBI:17590)
3,5-dimethyloctane (CHEBI:84237) has parent hydride octane (CHEBI:17590)
3-octanone (CHEBI:80946) has parent hydride octane (CHEBI:17590)
8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has parent hydride octane (CHEBI:17590)
octanediol (CHEBI:37872) has parent hydride octane (CHEBI:17590)
octanol (CHEBI:37868) has parent hydride octane (CHEBI:17590)
perflubron (CHEBI:38803) has parent hydride octane (CHEBI:17590)
perfluorooctane (CHEBI:38826) has parent hydride octane (CHEBI:17590)
octyl group (CHEBI:25657) is substituent group from octane (CHEBI:17590)
IUPAC Name
octane
Synonyms Sources
CH3‒[CH2]6‒CH3 IUPAC
n-Octane KEGG COMPOUND
N-OCTANE PDBeChem
n-Oktan ChEBI
Octane KEGG COMPOUND
octane UniProt
Oktan NIST Chemistry WebBook
Database Links Databases
c0044 UM-BBD
C01387 KEGG COMPOUND
CPD-148 MetaCyc
DB02440 DrugBank
HMDB0001485 HMDB
LMFA11000002 LIPID MAPS
OCT PDBeChem
Octane Wikipedia
View more database links
Registry Numbers Types Sources
111-65-9 CAS Registry Number KEGG COMPOUND
111-65-9 CAS Registry Number ChemIDplus
111-65-9 CAS Registry Number NIST Chemistry WebBook
1696875 Beilstein Registry Number Beilstein
1696875 Reaxys Registry Number Reaxys
82412 Gmelin Registry Number Gmelin
Citations Waiting for Citations Types Sources
11255151 PubMed citation Europe PMC
24354334 PubMed citation Europe PMC
Last Modified
06 November 2017