KEGG   COMPOUND: C14575
Entry
C14575                      Compound                               
Name
Di-n-heptyl phthalate
Formula
C22H34O4
Exact mass
362.2457
Mol weight
362.503
Structure
Other DBs
CAS: 3648-21-3
PubChem: 17395575
ChEBI: 34677
NIKKAJI: J2.187C
LinkDB
KCF data

ATOM        26
            1   C8x C    19.1552  -17.1212
            2   C8x C    19.1552  -18.5261
            3   C8x C    20.3718  -19.2285
            4   C8y C    21.5886  -18.5261
            5   C8y C    21.5886  -17.1212
            6   C8x C    20.3718  -16.4186
            7   C7a C    22.8240  -16.4076
            8   C7a C    22.8240  -19.2395
            9   O7a O    24.0334  -17.1058
            10  O7a O    24.0334  -18.5413
            11  O6a O    22.8237  -15.0138
            12  O6a O    22.8237  -20.6333
            13  C1b C    25.2198  -16.4206
            14  C1b C    25.2198  -19.2266
            15  C1b C    26.4180  -17.1123
            16  C1b C    26.4180  -18.5348
            17  C1b C    27.6496  -19.2462
            18  C1b C    27.6366  -16.4085
            19  C1b C    28.8466  -17.1068
            20  C1b C    30.0654  -16.4030
            21  C1b C    31.2932  -17.1123
            22  C1a C    32.5172  -16.4063
            23  C1b C    28.8608  -18.5472
            24  C1b C    30.0586  -19.2392
            25  C1b C    31.2450  -18.5545
            26  C1a C    32.4365  -19.2429
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 1
            10    8  10 1
            11    7  11 2
            12    8  12 2
            13    9  13 1
            14   10  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1

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