
 ISOBUTYRIC ACID

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.0121   -0.0245    0.0517 C   0  0  0  0  0
    2.5319    0.0269   -0.0467 C   0  0  0  0  0
    3.0285   -0.7659   -1.2526 C   0  0  0  0  0
    2.9926    1.4649   -0.1295 C   0  0  0  0  0
    3.3906    2.0568   -1.1179 O   0  0  0  0  0
    2.9215    2.0946    1.0607 O   0  0  0  0  0
    0.6573    0.5140    0.9370 H   0  0  0  0  0
    0.6599   -1.0584    0.1231 H   0  0  0  0  0
    0.5417    0.4382   -0.8233 H   0  0  0  0  0
    2.9779   -0.4157    0.8526 H   0  0  0  0  0
    2.6131   -0.3748   -2.1881 H   0  0  0  0  0
    2.7443   -1.8200   -1.1690 H   0  0  0  0  0
    4.1202   -0.7147   -1.3293 H   0  0  0  0  0
    3.2409    3.0003    0.8659 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  4  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3 11  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>
ISOBUTYRIC ACID

>  <PubChem CID>
6590

>  <Formula>
C4H8O2

>  <Molecular Weight>
88.106000

>  <IUPAC Name>
2-methylpropanoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

>  <InChI Key>
KQNPFQTWMSNSAP-UHFFFAOYSA-N

