
 butyric acid

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.8443   -0.4455   -0.1619 C   0  0  0  0  0
    2.2982   -0.0627    0.0616 C   0  0  0  0  0
    2.4906    1.4509    0.0261 C   0  0  0  0  0
    3.9281    1.8343    0.2523 C   0  0  0  0  0
    4.8805    1.0918    0.4112 O   0  0  0  0  0
    4.0936    3.1722    0.2618 O   0  0  0  0  0
    0.7291   -1.5333   -0.1271 H   0  0  0  0  0
    0.4930   -0.0977   -1.1385 H   0  0  0  0  0
    0.2011   -0.0109    0.6099 H   0  0  0  0  0
    2.9199   -0.5373   -0.7072 H   0  0  0  0  0
    2.6330   -0.4596    1.0276 H   0  0  0  0  0
    1.8840    1.9198    0.8089 H   0  0  0  0  0
    2.1812    1.8435   -0.9488 H   0  0  0  0  0
    5.0549    3.2902    0.4131 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
  6 14  1  0  0  0
M  END

>  <Chemical Name>
butyric acid

>  <PubChem CID>
264

>  <Formula>
C4H8O2

>  <Molecular Weight>
88.106000

>  <IUPAC Name>
butanoic acid

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
1

>  <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)

>  <InChI Key>
FERIUCNNQQJTOY-UHFFFAOYSA-N

