CHEBI:65058 - 3-methylbutane-1,2-diol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-methylbutane-1,2-diol
ChEBI ID CHEBI:65058
Definition A glycol in which the two hydroxy groups are located at positions 1 and 2 of isopentane.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C5H12O2
Net Charge 0
Average Mass 104.14760
Monoisotopic Mass 104.08373
InChI InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChIKey HJJZIMFAIMUSBW-UHFFFAOYSA-N
SMILES CC(C)C(O)CO
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-methylbutane-1,2-diol (CHEBI:65058) has parent hydride isopentane (CHEBI:30362)
3-methylbutane-1,2-diol (CHEBI:65058) has role metabolite (CHEBI:25212)
3-methylbutane-1,2-diol (CHEBI:65058) is a glycol (CHEBI:13643)
IUPAC Name
3-methylbutane-1,2-diol
Synonyms Sources
1,2-dihydroxy-3-methylbutane ChEBI
3-methyl-1,2-dihydroxybutane ChEBI
Registry Numbers Types Sources
1719144 Reaxys Registry Number Reaxys
50468-22-9 CAS Registry Number ChemIDplus
50468-22-9 CAS Registry Number NIST Chemistry WebBook
Citation Waiting for Citations Type Source
17439666 PubMed citation Europe PMC
Last Modified
27 June 2012