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CHEBI:41189 - butane-1,4-diol

ChEBI IDCHEBI:41189
ChEBI Namebutane-1,4-diol
Stars
DefinitionA butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16°C) with a high boiling point (230°C), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF).
Last Modified6 August 2015
DownloadsMolfile
FormulaC4H10O2
Net Charge0
Average Mass90.122
Monoisotopic Mass90.06808
SMILESOCCCCO
InChIInChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKeyWERYXYBDKMZEQL-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
protic solvent  A polar solvent that is capable of acting as a hydron (proton) donor.
Biological Role:
neurotoxin  A poison that interferes with the functions of the nervous system.
Applications:
protic solvent  A polar solvent that is capable of acting as a hydron (proton) donor.
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
ChEBI Ontology
Outgoing Relation(s)
butane-1,4-diol (CHEBI:41189) has role neurotoxin (CHEBI:50910)
butane-1,4-diol (CHEBI:41189) has role prodrug (CHEBI:50266)
butane-1,4-diol (CHEBI:41189) has role protic solvent (CHEBI:48356)
butane-1,4-diol (CHEBI:41189) is a butanediol (CHEBI:52684)
butane-1,4-diol (CHEBI:41189) is a glycol (CHEBI:13643)
Incoming Relation(s)
1,4-diacetoxybutane (CHEBI:87345) has functional parent butane-1,4-diol (CHEBI:41189)
busulfan (CHEBI:28901) has functional parent butane-1,4-diol (CHEBI:41189)
naproxcinod (CHEBI:76254) has functional parent butane-1,4-diol (CHEBI:41189)
secoisolariciresinol (CHEBI:67250) has functional parent butane-1,4-diol (CHEBI:41189)
IUPAC Name 
butane-1,4-diol
Synonyms  Source
1,4-BUTANEDIOLPDBeChem
1,4-dihydroxybutaneChemIDplus
1,4-tetramethylene glycolChemIDplus
1,4-butylene glycolChemIDplus
tetramethylene 1,4-diolChemIDplus
tetramethylene glycolChemIDplus
Manual XrefsDatabases
BU1PDBeChem
1,4-ButanediolWikipedia
DB01955DrugBank
Registry NumbersSources
Reaxys:1633445Reaxys
CAS:110-63-4ChemIDplus
CAS:110-63-4NIST Chemistry WebBook
Citations