KEGG   COMPOUND: C14205
Entry
C14205                      Compound                               
Name
4-tert-Octylphenol;
4-t-Octylphenol;
4-(1,1,3,3-Tetramethylbutyl)phenol
Formula
C14H22O
Exact mass
206.1671
Mol weight
206.3239
Structure
Other DBs
CAS: 140-66-9
PubChem: 7847015
ChEBI: 34445
PDB-CCD: 27L[PDBj]
NIKKAJI: J1.190H
KCF data

ATOM        15
            1   C8x C    25.7410  -16.9102
            2   C8y C    25.7410  -18.2564
            3   C8x C    26.9068  -18.9295
            4   C8x C    28.0727  -18.2564
            5   C8y C    28.0727  -16.9102
            6   C8x C    26.9068  -16.2372
            7   C1d C    29.2625  -16.2372
            8   C1b C    30.4284  -16.9102
            9   C1d C    31.5942  -16.2372
            10  C1a C    33.1638  -16.7083
            11  C1a C    28.5006  -15.0929
            12  C1a C    29.9141  -15.0929
            13  C1a C    32.2025  -15.0256
            14  C1a C    32.1352  -17.9872
            15  O1a O    24.5753  -18.9295
BOND        15
            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     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12    7  12 1
            13    9  13 1
            14    9  14 1
            15    2  15 1

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