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83646-70-2 | 1,2-Benzenedicarboxylic acid, mono(2,2-dimethylpropyl) ester
CAS No: 83646-70-2 Catalog No: AG004YUZ MDL No:
Product Description
Catalog Number:
AG004YUZ
Chemical Name:
1,2-Benzenedicarboxylic acid, mono(2,2-dimethylpropyl) ester
CAS Number:
83646-70-2
Molecular Formula:
C13H15O4-
Molecular Weight:
235.2558
IUPAC Name:
2-(2,2-dimethylpropoxycarbonyl)benzoate
InChI:
InChI=1S/C13H16O4/c1-13(2,3)8-17-12(16)10-7-5-4-6-9(10)11(14)15/h4-7H,8H2,1-3H3,(H,14,15)/p-1
InChI Key:
FSEWDIPTRJFLRS-UHFFFAOYSA-M
SMILES:
O=C(c1ccccc1C(=O)[O-])OCC(C)(C)C
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.097g/mol
Formal Charge:
-1
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.259g/mol
Monoisotopic Mass:
235.097g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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