KEGG   COMPOUND: C14535Help
Entry
C14535                      Compound                               

Name
4-t-Butylbenzoic acid;
p-tert-Butylbenzoic acid
Formula
C11H14O2
Exact mass
178.0994
Mol weight
178.2277
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 98-73-7
PubChem: 17395535
ChEBI: 34443
ChEMBL: CHEMBL93746
PDB-CCD: 5R0[PDBj]
NIKKAJI: J35.624G
KCF data Show

ATOM        13
            1   C8y C    21.4200  -15.2581
            2   C1d C    21.4200  -16.6621
            3   C8x C    20.2033  -14.5620
            4   C8x C    22.6250  -14.5620
            5   C1a C    20.2091  -17.3583
            6   C1a C    22.6367  -17.2883
            7   C8x C    20.2033  -13.1580
            8   C8x C    22.6250  -13.1580
            9   C8y C    21.4200  -12.4619
            10  C6a C    21.4200  -11.0579
            11  O6a O    22.6367  -10.3617
            12  O6a O    20.2091  -10.3617
            13  C1a C    21.4214  -18.0600
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2
            13    2  13 1

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