
 methyl 2,2-dimethyl-3-phenylpropanoate

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.4231   -0.6653    0.3011 C   0  0  0  0  0
    1.8483   -0.3006    0.7543 C   0  0  0  0  0
    2.1271   -0.9958    2.0963 C   0  0  0  0  0
    2.8988   -0.6512   -0.3309 C   0  0  0  0  0
    2.9792   -2.0962   -0.7630 C   0  0  0  0  0
    3.8105   -2.9986   -0.0867 C   0  0  0  0  0
    3.8995   -4.3285   -0.5007 C   0  0  0  0  0
    3.1599   -4.7691   -1.5970 C   0  0  0  0  0
    2.3318   -3.8806   -2.2782 C   0  0  0  0  0
    2.2416   -2.5506   -1.8657 C   0  0  0  0  0
    1.9204    1.2199    0.9582 C   0  0  0  0  0
    1.0266    2.0022    0.6661 O   0  0  0  0  0
    3.1343    1.5819    1.4620 O   0  0  0  0  0
    3.3751    2.9829    1.6200 C   0  0  0  0  0
    0.1853   -0.2107   -0.6673 H   0  0  0  0  0
   -0.3239   -0.3065    1.0198 H   0  0  0  0  0
    0.2889   -1.7481    0.2093 H   0  0  0  0  0
    1.4799   -0.5960    2.8867 H   0  0  0  0  0
    3.1634   -0.8475    2.4222 H   0  0  0  0  0
    1.9465   -2.0748    2.0387 H   0  0  0  0  0
    3.9013   -0.3496    0.0055 H   0  0  0  0  0
    2.7185   -0.0327   -1.2225 H   0  0  0  0  0
    4.4020   -2.6701    0.7654 H   0  0  0  0  0
    4.5494   -5.0199    0.0288 H   0  0  0  0  0
    3.2325   -5.8038   -1.9217 H   0  0  0  0  0
    1.7573   -4.2221   -3.1359 H   0  0  0  0  0
    1.5946   -1.8696   -2.4136 H   0  0  0  0  0
    2.4805    3.6028    1.5067 H   0  0  0  0  0
    4.1233    3.2898    0.8829 H   0  0  0  0  0
    3.7856    3.1462    2.6205 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2 11  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
M  END

>  <Chemical Name>
methyl 2,2-dimethyl-3-phenylpropanoate

>  <PubChem CID>
2753379

>  <Formula>
C12H16O2

>  <Molecular Weight>
192.258000

>  <IUPAC Name>
methyl 2,2-dimethyl-3-phenylpropanoate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(CC1=CC=CC=C1)C(=O)OC

>  <Isomeric SMILES>
CC(C)(CC1=CC=CC=C1)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C12H16O2/c1-12(2,11(13)14-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

>  <InChI Key>
JWHXQYRCZPZNCW-UHFFFAOYSA-N

