CHEBI:29021 - hexane

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ChEBI Name hexane
ChEBI ID CHEBI:29021
Definition An unbranched alkane containing six carbon atoms.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:43148, CHEBI:10606, CHEBI:24566, CHEBI:24568
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Formula C6H14
Net Charge 0
Average Mass 86.17536
Monoisotopic Mass 86.10955
InChI InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChIKey VLKZOEOYAKHREP-UHFFFAOYSA-N
SMILES CCCCCC
Roles Classification
Chemical Role(s): non-polar solvent

Biological Role(s): neurotoxin
A poison that interferes with the functions of the nervous system.
Application(s): non-polar solvent

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ChEBI Ontology
Outgoing 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 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)
2,3,5-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)
2-hexanamine (CHEBI:195543) 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 Sources
CH3‒[CH2]4‒CH3 IUPAC
Hexan ChEBI
Hexane KEGG COMPOUND
HEXANE PDBeChem
n-Hexane KEGG COMPOUND
Manual Xrefs Databases
C11271 KEGG COMPOUND
DB02764 DrugBank
HEX PDBeChem
Hexane Wikipedia
HMDB0029600 HMDB
LMFA11000007 LIPID MAPS
View more database links
Registry Numbers Types Sources
110-54-3 CAS Registry Number KEGG COMPOUND
110-54-3 CAS Registry Number ChemIDplus
110-54-3 CAS Registry Number NIST Chemistry WebBook
1730733 Beilstein Registry Number Beilstein
1730733 Reaxys Registry Number Reaxys
1985 Gmelin Registry Number Gmelin
Citations Waiting for Citations Types Sources
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Last Modified
11 August 2023