
 Hexyl salicylate

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5200   -2.5456   -3.3831 C   0  0  0  0  0
    4.2506   -1.2588   -3.0354 C   0  0  0  0  0
    3.8030   -0.7076   -1.6823 C   0  0  0  0  0
    4.5359    0.5918   -1.3439 C   0  0  0  0  0
    4.0903    1.1401    0.0133 C   0  0  0  0  0
    4.8150    2.4333    0.3805 C   0  0  0  0  0
    4.5998    3.4651   -0.5955 O   0  0  0  0  0
    3.4298    4.1375   -0.4951 C   0  0  0  0  0
    2.5317    3.9136    0.3048 O   0  0  0  0  0
    3.3524    5.2495   -1.4770 C   0  0  0  0  0
    4.3860    5.4932   -2.3949 C   0  0  0  0  0
    4.3047    6.5742   -3.2777 C   0  0  0  0  0
    3.1935    7.4159   -3.2531 C   0  0  0  0  0
    2.1552    7.1737   -2.3541 C   0  0  0  0  0
    2.2323    6.0960   -1.4734 C   0  0  0  0  0
    1.1657    5.9377   -0.6277 O   0  0  0  0  0
    3.8262   -2.8991   -4.3725 H   0  0  0  0  0
    2.4368   -2.3913   -3.3973 H   0  0  0  0  0
    3.7461   -3.3323   -2.6562 H   0  0  0  0  0
    4.0628   -0.5156   -3.8194 H   0  0  0  0  0
    5.3303   -1.4499   -3.0215 H   0  0  0  0  0
    3.9911   -1.4528   -0.9000 H   0  0  0  0  0
    2.7214   -0.5241   -1.7004 H   0  0  0  0  0
    4.3417    1.3323   -2.1285 H   0  0  0  0  0
    5.6174    0.4113   -1.3288 H   0  0  0  0  0
    4.2794    0.3947    0.7941 H   0  0  0  0  0
    3.0092    1.3155   -0.0143 H   0  0  0  0  0
    5.8952    2.2567    0.4225 H   0  0  0  0  0
    4.5138    2.7833    1.3757 H   0  0  0  0  0
    5.2649    4.8553   -2.4309 H   0  0  0  0  0
    5.1124    6.7628   -3.9814 H   0  0  0  0  0
    3.1341    8.2614   -3.9334 H   0  0  0  0  0
    1.2869    7.8268   -2.3345 H   0  0  0  0  0
    1.3302    5.1542   -0.0571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 16 34  1  0  0  0
M  END

>  <Chemical Name>
Hexyl salicylate

>  <PubChem CID>
22629

>  <Formula>
C13H18O3

>  <Molecular Weight>
222.284000

>  <IUPAC Name>
hexyl 2-hydroxybenzoate

>  <XlogP>
5.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCOC(=O)C1=CC=CC=C1O

>  <Isomeric SMILES>
CCCCCCOC(=O)C1=CC=CC=C1O

>  <InChI Std. ID>
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

>  <InChI Key>
DUKPKQFHJQGTGU-UHFFFAOYSA-N

