Marvin  08261114322D          

  6  5  0  0  0  0            999 V2000
   18.3063  -15.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0121  -16.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7299  -15.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4477  -16.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885  -16.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1774  -15.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <ID>
CHEBI:41189

> <NAME>
butane-1,4-diol

> <DEFINITION>
A 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).

> <STAR>
3

> <SYNONYM>
tetramethylene glycol; tetramethylene 1,4-diol; HOCH2CH2CH2CH2OH; HO(CH2)4OH; 1,4-tetramethylene glycol; 1,4-dihydroxybutane; 1,4-butylene glycol; 1,4-BUTANEDIOL; 1,4-BD

> <IUPAC_NAME>
butane-1,4-diol

> <FORMULA>
C4H10O2

> <MASS>
90.12100

> <MONOISOTOPIC_MASS>
90.06808

> <CHARGE>
0

> <SMILES>
OCCCCO

> <INCHI>
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

> <INCHIKEY>
WERYXYBDKMZEQL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
110-63-4

> <REAXYS_REGISTRY_NUMBER>
1633445

> <CHEMIDPLUS>
110-63-4

> <DRUGBANK_ACCESSION>
DB01955

> <NIST_CHEMISTRY_WEBBOOK>
110-63-4

> <PDBECHEM_ACCESSION>
BU1

> <WIKIPEDIA_ACCESSION>
1,4-Butanediol

> <PUBMED_CITATION>
11803699; 15298490; 16193534; 17854202; 18203723; 19915428; 20112336; 21548140; 21602812

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