C14504


Entry
C14504                      Compound                               
Name
Di-n-hexyl phthalate;
Dihexyl 1,2-benzenedicarboxylate;
Dihexyl phthalate
Formula
C20H30O4
Exact mass
334.2144
Mol weight
334.4498
Structure
Brite
Endocrine disrupting compounds [BR:br08006]
 Plasticizers and plastics
  Phthalates
   C14504  Di-n-hexyl phthalate
Other DBs
CAS: 84-75-3
PubChem: 17395504
ChEBI: 34678
NIKKAJI: J35.438D
KCF data

ATOM        24
            1   C8x C    19.7718  -16.9981
            2   C8x C    19.7729  -18.3883
            3   C8x C    20.9750  -16.3021
            4   C8x C    20.9773  -19.0825
            5   C8y C    22.1795  -16.9961
            6   C8y C    22.1807  -18.3863
            7   C7a C    23.3829  -16.3002
            8   C7a C    23.3852  -19.0804
            9   O7a O    24.5873  -16.9943
            10  O7a O    24.5884  -18.3844
            11  C1b C    25.7801  -16.3040
            12  C1b C    26.9952  -17.0043
            13  C1b C    25.7616  -19.0602
            14  C1b C    26.9519  -18.3714
            15  O6a O    23.3818  -14.8854
            16  O6a O    23.3861  -20.6545
            17  C1b C    28.2230  -16.2939
            18  C1b C    29.4331  -16.9911
            19  C1b C    30.6119  -16.3091
            20  C1a C    31.8088  -16.9989
            21  C1b C    28.1500  -19.0611
            22  C1b C    29.3631  -18.3588
            23  C1b C    30.5434  -19.0383
            24  C1a C    31.7366  -18.3473
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1