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87025-89-6 | 1,2-Benzenedicarboxylic acid, mono(1-methyl-4-phenylbutyl) ester
CAS No: 87025-89-6 Catalog No: AG004GNG MDL No:
Product Description
Catalog Number:
AG004GNG
Chemical Name:
1,2-Benzenedicarboxylic acid, mono(1-methyl-4-phenylbutyl) ester
CAS Number:
87025-89-6
Molecular Formula:
C19H19O4-
Molecular Weight:
311.3518
IUPAC Name:
2-(5-phenylpentan-2-yloxycarbonyl)benzoate
InChI:
InChI=1S/C19H20O4/c1-14(8-7-11-15-9-3-2-4-10-15)23-19(22)17-13-6-5-12-16(17)18(20)21/h2-6,9-10,12-14H,7-8,11H2,1H3,(H,20,21)/p-1
InChI Key:
NBZRADWBSZYXSU-UHFFFAOYSA-M
SMILES:
CC(OC(=O)c1ccccc1C(=O)[O-])CCCc1ccccc1
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.128g/mol
Formal Charge:
-1
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.357g/mol
Monoisotopic Mass:
311.128g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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