Marvin  05150609242D          

  5  4  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <ID>
CHEBI:45895

> <NAME>
tert-butanol

> <DEFINITION>
A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45893; CHEBI:26877

> <SYNONYM>
trimethylmethanol; trimethylcarbinol; TERTIARY-BUTYL ALCOHOL; tert-butyl alcohol; tert-butanol; tert-butanol; t-Butylalkohol; t-butyl alchohol; t-butanol; 1,1-dimethylethanol; (CH3)3C-OH

> <IUPAC_NAME>
2-methylpropan-2-ol

> <FORMULA>
C4H10O

> <MASS>
74.12160

> <MONOISOTOPIC_MASS>
74.07316

> <CHARGE>
0

> <SMILES>
CC(C)(C)O

> <INCHI>
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

> <INCHIKEY>
DKGAVHZHDRPRBM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
906698

> <CAS_REGISTRY_NUMBER>
75-65-0

> <GMELIN_REGISTRY_NUMBER>
1833

> <REAXYS_REGISTRY_NUMBER>
906698

> <CHEMIDPLUS>
75-65-0

> <NIST_CHEMISTRY_WEBBOOK>
75-65-0

> <PDBECHEM_ACCESSION>
TBU

> <WIKIPEDIA_ACCESSION>
Tert-Butyl_alcohol

> <PUBMED_CITATION>
11409007; 11452135

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