CHEBI:29021 - hexane

ChEBI IDCHEBI:29021
ChEBI Namehexane
Stars
DefinitionAn unbranched alkane containing six carbon atoms.
Secondary ChEBI IDsCHEBI:10606, CHEBI:24566, CHEBI:24568, CHEBI:43148
Last Modified11 August 2023
DownloadsMolfile
FormulaC6H14
Net Charge0
Average Mass86.178
Monoisotopic Mass86.10955
SMILESCCCCCC
InChIInChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Biological Role:
neurotoxin  A poison that interferes with the functions of the nervous system.
Application:
ChEBI Ontology
Outgoing Relation(s)
hexane (CHEBI:29021) has role neurotoxin (CHEBI:50910)
hexane (CHEBI:29021) has role non-polar solvent (CHEBI:48355)
hexane (CHEBI:29021) is a alkane (CHEBI:18310)
hexane (CHEBI:29021) is a volatile organic compound (CHEBI:134179)
Incoming Relation(s)
1-iminohexane-2,3,4,5-tetrol (CHEBI:111512) has parent hydride hexane (CHEBI:29021)
1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) has parent hydride hexane (CHEBI:29021)
1-nitrohexane (CHEBI:89185) has parent hydride hexane (CHEBI:29021)
2-hexanamine (CHEBI:195543) has parent hydride hexane (CHEBI:29021)
2,3,5-trimethylhexane (CHEBI:141559) has parent hydride hexane (CHEBI:29021)
2,4-dimethylhexane (CHEBI:141561) has parent hydride hexane (CHEBI:29021)
2,5-hexanedione (CHEBI:85014) has parent hydride hexane (CHEBI:29021)
3-hexanone (CHEBI:89891) has parent hydride hexane (CHEBI:29021)
3-mercaptohexanol (CHEBI:77690) has parent hydride hexane (CHEBI:29021)
3-methoxy-3-methylhexane (CHEBI:84286) has parent hydride hexane (CHEBI:29021)
5-iminohexane-1,2,3,4,6-pentol (CHEBI:131195) has parent hydride hexane (CHEBI:29021)
7-(methylthio)heptanonitrile oxide (CHEBI:136945) has parent hydride hexane (CHEBI:29021)
hexanal (CHEBI:88528) has parent hydride hexane (CHEBI:29021)
hexane-1,6-diamine (CHEBI:39618) has parent hydride hexane (CHEBI:29021)
hexane-1,6-diol (CHEBI:43078) has parent hydride hexane (CHEBI:29021)
hexane-2,5-diol (CHEBI:84894) has parent hydride hexane (CHEBI:29021)
hexanol (CHEBI:143552) has parent hydride hexane (CHEBI:29021)
perfluorohexane (CHEBI:39427) has parent hydride hexane (CHEBI:29021)
hexyl group (CHEBI:24593) is substituent group from hexane (CHEBI:29021)
IUPAC Name 
hexane
Synonyms  Source
n-HexaneKEGG COMPOUND
HexaneKEGG COMPOUND
HexanChEBI
HEXANEPDBeChem
CH3‒[CH2]4‒CH3IUPAC
Manual XrefsDatabases
C11271KEGG COMPOUND
HEXPDBeChem
LMFA11000007LIPID MAPS
DB02764DrugBank
HexaneWikipedia
HMDB0029600HMDB
Registry NumbersSources
Gmelin:1985Gmelin
Reaxys:1730733Reaxys
CAS:110-54-3KEGG COMPOUND
CAS:110-54-3ChemIDplus
CAS:110-54-3NIST Chemistry WebBook
Citations