Ketcher 06021614352D 1   1.00000     0.00000     0

  6  5  0     0  0            999 V2000
   -5.0358   -0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  3  6  1  0     0  0
M  END
> <ID>
CHEBI:131845

> <NAME>
2-methylpropane-1,2-diol

> <DEFINITION>
A glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2..

> <STAR>
3

> <SYNONYM>
isobutylene glycol; Isobutene glycol; 2-methylpropane-1,2-diol; 2-Methyl-1,2-propanediol

> <IUPAC_NAME>
2-methylpropane-1,2-diol

> <FORMULA>
C4H10O2

> <MASS>
90.121

> <MONOISOTOPIC_MASS>
90.06808

> <CHARGE>
0

> <SMILES>
OCC(C)(O)C

> <INCHI>
InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3

> <INCHIKEY>
BTVWZWFKMIUSGS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
558-43-0

> <REAXYS_REGISTRY_NUMBER>
1361363

> <CHEMIDPLUS>
558-43-0

> <METACYC_ACCESSION>
CPD-19013

> <NIST_CHEMISTRY_WEBBOOK>
558-43-0

> <PUBMED_CITATION>
10490504; 11504147; 11504149; 12759095; 16028043; 17453936; 1953344; 20722584; 23810710; 25576605; 9179722; 9537996; 9625733

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