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CHEBI:84894 - hexane-2,5-diol

ChEBI IDCHEBI:84894
ChEBI Namehexane-2,5-diol
Stars
DefinitionA glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane.
Last Modified17 September 2024
DownloadsMolfile
FormulaC6H14O2
Net Charge0
Average Mass118.176
Monoisotopic Mass118.09938
SMILESCC(O)CCC(C)O
InChIInChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
InChIKeyOHMBHFSEKCCCBW-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
hexane-2,5-diol (CHEBI:84894) has parent hydride hexane (CHEBI:29021)
hexane-2,5-diol (CHEBI:84894) is a glycol (CHEBI:13643)
hexane-2,5-diol (CHEBI:84894) is a secondary alcohol (CHEBI:35681)
Incoming Relation(s)
(2R,5R)-hexanediol (CHEBI:177024) is a hexane-2,5-diol (CHEBI:84894)
(2S,5S)-hexanediol (CHEBI:231969) is a hexane-2,5-diol (CHEBI:84894)
IUPAC Name 
hexane-2,5-diol
Synonyms  Source
2,5-hexanediolSUBMITTER
diisopropanolSUBMITTER
2,5-dihydroxyhexaneChemIDplus
Registry NumbersSources
Reaxys:18761667Reaxys
CAS:2935-44-6ChemIDplus
CAS:2935-44-6NIST Chemistry WebBook
Citations