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CHEBI:17590 - octane

ChEBI IDCHEBI:17590
ChEBI Nameoctane
Stars
DefinitionA straight chain alkane composed of 8 carbon atoms.
Secondary ChEBI IDsCHEBI:7723, CHEBI:14680, CHEBI:25465, CHEBI:25645, CHEBI:44621
Last Modified28 June 2024
DownloadsMolfile
FormulaC8H18
Net Charge0
Average Mass114.232
Monoisotopic Mass114.14085
SMILESCCCCCCCC
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKeyTVMXDCGIABBOFY-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
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.
ChEBI Ontology
Outgoing Relation(s)
octane (CHEBI:17590) has role xenobiotic (CHEBI:35703)
octane (CHEBI:17590) is a alkane (CHEBI:18310)
Incoming Relation(s)
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-octanone (CHEBI:80946) has parent hydride octane (CHEBI:17590)
3,5-dimethyloctane (CHEBI:84237) 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  Source
OctaneKEGG COMPOUND
n-OctaneKEGG COMPOUND
OktanNIST Chemistry WebBook
n-OktanChEBI
CH3‒[CH2]6‒CH3IUPAC
N-OCTANEPDBeChem
UniProt Name  Source
octaneUniProt
Manual XrefsDatabases
C01387KEGG COMPOUND
C01387KEGG COMPOUND
c0044UM-BBD
OCTPDBeChem
LMFA11000002LIPID MAPS
DB02440DrugBank
CPD-148MetaCyc
OctaneWikipedia
HMDB0001485HMDB
Registry NumbersSources
Gmelin:82412Gmelin
Reaxys:1696875Reaxys
CAS:111-65-9KEGG COMPOUND
CAS:111-65-9ChemIDplus
CAS:111-65-9NIST Chemistry WebBook
Citations