6915
  CDK     0602212310

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.5080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:173424

> <NAME>
2-Ethylbutanoic acid

> <STAR>
2

> <IUPAC_NAME>
2-ethylbutanoic acid

> <FORMULA>
C6H12O2

> <MASS>
116.160

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

> <INCHIKEY>
OXQGTIUCKGYOAA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
88-09-5

> <CHEMIDPLUS>
88-09-5

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020077

$$$$