
 butyrate

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.9196   -0.1592   -0.0464 C   0  0  0  0  0
    2.4322   -0.0084   -0.0145 C   0  0  0  0  0
    2.8479    1.4551    0.0796 C   0  0  0  0  0
    4.3588    1.7033    0.1216 C   0  0  0  0  0
    4.6786    2.9253    0.1994 O   0  0  0  0  0
    5.1022    0.6847    0.0752 O   0  0  0  0  0
    0.6456   -1.2165   -0.1156 H   0  0  0  0  0
    0.4915    0.3598   -0.9099 H   0  0  0  0  0
    0.4653    0.2507    0.8613 H   0  0  0  0  0
    2.8575   -0.4610   -0.9182 H   0  0  0  0  0
    2.8308   -0.5669    0.8407 H   0  0  0  0  0
    2.4139    1.9009    0.9832 H   0  0  0  0  0
    2.4457    2.0052   -0.7803 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
M  CHG  1   6  -1
M  END

>  <Chemical Name>
butyrate

>  <PubChem CID>
104775

>  <Formula>
C4H7O2-

>  <Molecular Weight>
87.098000

>  <IUPAC Name>
butanoate

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC(=O)[O-]

>  <Isomeric SMILES>
CCCC(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

>  <InChI Key>
FERIUCNNQQJTOY-UHFFFAOYSA-M

