COMPOUND: C14211
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Entry
C14211 Compound
Name
Butylbenzyl phthalate;
Butyl phenylmethyl 1,2-benzenedicarboxylate
Formula
C19H20O4
Exact mass
312.1362
Mol weight
312.3597
Structure
Mol file
KCF file
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Brite
Endocrine disrupting compounds [BR:
br08006
]
Plasticizers and plastics
Phthalates
C14211 Butylbenzyl phthalate
BRITE hierarchy
Other DBs
CAS:
85-68-7
PubChem:
7847021
ChEBI:
34595
KNApSAcK:
C00040340
PDB-CCD:
27G
[
PDBj
]
NIKKAJI:
J45.539C
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KCF data
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ATOM 23
1 C8x C 23.9863 -19.0666
2 C8x C 24.0225 -17.6292
3 C8x C 25.2592 -19.7370
4 C8x C 25.2270 -16.9224
5 C8y C 26.4637 -19.0304
6 C8y C 26.4653 -17.6531
7 C7a C 27.6888 -16.9679
8 O7a O 28.8982 -17.6662
9 C1b C 30.1076 -16.9679
10 C7a C 27.6888 -19.7609
11 O7a O 28.8982 -19.0627
12 C1b C 30.1076 -19.7609
13 C1b C 31.3170 -19.0627
14 C1b C 32.5265 -19.7609
15 C1a C 33.7358 -19.0627
16 O6a O 27.6979 -15.5718
17 O6a O 27.7489 -21.1574
18 C8y C 30.1076 -15.5714
19 C8x C 31.3191 -14.8720
20 C8x C 31.3191 -13.4755
21 C8x C 30.1096 -12.7772
22 C8x C 28.8982 -13.4767
23 C8x C 28.8982 -14.8732
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 6 7 1
8 7 8 1
9 8 9 1
10 5 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 7 16 2
17 10 17 2
18 9 18 1
19 18 19 2
20 19 20 1
21 20 21 2
22 21 22 1
23 22 23 2
24 18 23 1
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