
 Pivalic acid

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.9989   -0.0031    0.0734 C   0  0  0  0  0
    2.5309   -0.0176    0.0253 C   0  0  0  0  0
    3.0953   -0.7610    1.2437 C   0  0  0  0  0
    2.9974   -0.7317   -1.2523 C   0  0  0  0  0
    3.0306    1.4212    0.0059 C   0  0  0  0  0
    3.4826    2.0254   -0.9532 O   0  0  0  0  0
    2.8926    2.0545    1.1876 O   0  0  0  0  0
    0.5820    0.5444   -0.7799 H   0  0  0  0  0
    0.6319    0.4872    0.9823 H   0  0  0  0  0
    0.5913   -1.0199    0.0542 H   0  0  0  0  0
    2.7347   -0.3291    2.1841 H   0  0  0  0  0
    4.1902   -0.7133    1.2620 H   0  0  0  0  0
    2.8027   -1.8169    1.2342 H   0  0  0  0  0
    2.6063   -0.2394   -2.1502 H   0  0  0  0  0
    2.6607   -1.7742   -1.2710 H   0  0  0  0  0
    4.0910   -0.7297   -1.3298 H   0  0  0  0  0
    3.2291    2.9579    1.0098 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 17  1  0  0  0
M  END

>  <Chemical Name>
Pivalic acid

>  <PubChem CID>
6417

>  <Formula>
C5H10O2

>  <Molecular Weight>
102.133000

>  <IUPAC Name>
2,2-dimethylpropanoic acid

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

>  <InChI Key>
IUGYQRQAERSCNH-UHFFFAOYSA-N

