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
Supplier Information ChemicalBook:CB2124951, eMolecules:495707, ZINC000001529191
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Formula C8H18
Net Charge 0
Average Mass 114.22852
Monoisotopic Mass 114.14085
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)
4-sulfanyloctan-1-ol (CHEBI:231656) has parent hydride octane (CHEBI:17590)
8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has parent hydride octane (CHEBI:17590)
8-(methylthio)octylisothiocyanate (CHEBI:136947) 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
Manual Xrefs 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 Reaxys Registry Number Reaxys
82412 Gmelin Registry Number Gmelin
Citations Waiting for Citations
Last Modified
28 June 2024