CDK     1023151744

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  4  1  0  0  0  0 
  7  6  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  2  0  0  0  0 
 10  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:89058

> <NAME>
2-Ethylhexanoic acid

> <STAR>
2

> <SYNONYM>
Butylethylacetic acid; alpha-Ethylhexanoic acid; alpha-Ethylcaproic acid; 3-Heptanecarboxylic acid; 2-Ethylhexoic acid; 2-ethylhexanoic acid; 2-Ethylcapronic acid; 2-Ethylcaproic acid; 2-Ethyl-Hexonic acid; 2-Ethyl-hexoic acid; 2-Ethyl-1-hexanoic acid; 2-Ethyl hexanoic acid; 2-Butylbutanoic acid; (+/-)-2-ETHYLHEXANOIC ACID

> <FORMULA>
C8H16O2

> <MASS>
144.212

> <MONOISOTOPIC_MASS>
144.11503

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHIKEY>
OBETXYAYXDNJHR-UHFFFAOYSA-N

> <KNAPSACK_ACCESSION>
C00007414

> <WIKIPEDIA_ACCESSION>
2-Ethylhexanoic_acid

> <PUBMED_CITATION>
17314143

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