Marvin  08300612582D          

  8  7  0  0  0  0            999 V2000
    0.0000   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  4  0  0  0
M  END
> <ID>
CHEBI:36432

> <NAME>
2-methylbut-2-enoic acid

> <DEFINITION>
A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2.

> <STAR>
3

> <SYNONYM>
tiglic acid; methylmethacrylic acid; alpha-methylcrotonic acid; 2-methylcrotonic acid; 2-methyl-2-butenoic acid; 2,3-dimethylacrylic acid

> <IUPAC_NAME>
2-methylbut-2-enoic acid

> <FORMULA>
C5H8O2

> <MASS>
100.11582

> <MONOISOTOPIC_MASS>
100.05243

> <CHARGE>
0

> <SMILES>
[H]C(C)=C(C)C(O)=O

> <INCHI>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)

> <INCHIKEY>
UIERETOOQGIECD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8541120

> <CAS_REGISTRY_NUMBER>
13201-46-2

> <GMELIN_REGISTRY_NUMBER>
217675

> <REAXYS_REGISTRY_NUMBER>
8541120

> <CHEMIDPLUS>
13201-46-2

> <NIST_CHEMISTRY_WEBBOOK>
13201-46-2

> <PUBMED_CITATION>
7558511

$$$$