KEGG   COMPOUND: C14227Help
Entry
C14227                      Compound                               

Name
Di-n-octyl phthalate;
Bis(n-octyl) phthalate;
Dioctyl 1,2-benzenedicarboxylate
Formula
C24H38O4
Exact mass
390.277
Mol weight
390.5561
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 117-84-0
PubChem: 7847037
ChEBI: 34679
ChEMBL: CHEMBL1409747
NIKKAJI: J2.474K
KCF data Show

ATOM        28
            1   C8x C    21.6295  -16.1871
            2   C8x C    21.6306  -17.5853
            3   C8x C    22.8396  -15.4871
            4   C8x C    22.8419  -18.2835
            5   C8y C    24.0510  -16.1851
            6   C8y C    24.0522  -17.5833
            7   C7a C    25.2613  -15.4852
            8   C7a C    25.2636  -18.2813
            9   O7a O    26.4726  -16.1833
            10  O7a O    26.4737  -17.5814
            11  C1b C    27.6722  -15.4890
            12  C1b C    28.8943  -16.1933
            13  C1b C    27.6536  -18.2610
            14  C1b C    28.8507  -17.5683
            15  O6a O    25.2602  -14.0623
            16  O6a O    25.2645  -19.8645
            17  C1b C    30.1291  -15.4789
            18  C1b C    30.0557  -18.2619
            19  C1b C    31.3462  -16.1801
            20  C1b C    31.2758  -17.5556
            21  C1b C    32.5317  -15.4942
            22  C1b C    32.4628  -18.2390
            23  C1b C    33.7355  -16.1879
            24  C1b C    33.6629  -17.5440
            25  C1b C    34.8598  -18.2332
            26  C1b C    34.9277  -15.4982
            27  C1a C    36.1279  -16.1899
            28  C1a C    36.0549  -17.5411
BOND        28
            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   14  18 1
            19   17  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 1
            23   21  23 1
            24   22  24 1
            25   24  25 1
            26   23  26 1
            27   26  27 1
            28   25  28 1

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