Ketcher 09102011522D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
   10.4711  -19.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3371  -19.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031  -19.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0692  -19.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9353  -19.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8012  -19.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6673  -19.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5333  -19.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3993  -19.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8012  -18.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031  -20.5478    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
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  6 10  2  0     0  0
  3 11  1  0     0  0
M  END
> <ID>
CHEBI:156490

> <NAME>
2-methylbutyl butanoate

> <STAR>
2

> <SYNONYM>
2-methylbutyl butanoate

> <FORMULA>
C9H18O2

> <MASS>
158.241

> <MONOISOTOPIC_MASS>
158.13068

> <CHARGE>
0

> <SMILES>
CCC(COC(CCC)=O)C

> <INCHI>
InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3

> <INCHIKEY>
MBZKQDXXFMITAC-UHFFFAOYSA-N

> <PUBMED_CITATION>
19691320; 24661745

$$$$