CAS 15935-54-3 | Benzeneacetic acid, 4-(2-carboxypropyl)-α-methyl- | CAS Number 15935-54-3

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15935-54-3 | Benzeneacetic acid, 4-(2-carboxypropyl)-α-methyl-

CAS No: 15935-54-3 Catalog No: AG001QN0 MDL No:

Product Description

Catalog Number:

AG001QN0

Chemical Name:

Benzeneacetic acid, 4-(2-carboxypropyl)-α-methyl-

CAS Number:

15935-54-3

Molecular Formula:

C13H16O4

Molecular Weight:

236.2637

IUPAC Name:

3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

InChI:

InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)

InChI Key:

DIVLBIVDYADZPL-UHFFFAOYSA-N

SMILES:

OC(=O)C(Cc1ccc(cc1)C(C(=O)O)C)C

Properties

Complexity:

279

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

236.105g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

236.267g/mol

Monoisotopic Mass:

236.105g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
LC-MS-MS determination of ibuprofen, 2-hydroxyibuprofen enantiomers, and carboxyibuprofen stereoisomers for application in biotransformation studies employing endophytic fungi.	Analytical and bioanalytical chemistry 20110101
Behaviour of pharmaceutical products and biodegradation intermediates in horizontal subsurface flow constructed wetland. A microcosm experiment.	The Science of the total environment 20080501