CAS 13794-14-4 | Butanoic acid, 2-phenoxy- | CAS Number 13794-14-4

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13794-14-4 | Butanoic acid, 2-phenoxy-

CAS No: 13794-14-4 Catalog No: AG0017PE MDL No:MFCD00002666

Product Description

Catalog Number:

AG0017PE

Chemical Name:

Butanoic acid, 2-phenoxy-

CAS Number:

13794-14-4

Molecular Formula:

C10H12O3

Molecular Weight:

180.2005

MDL Number:

MFCD00002666

IUPAC Name:

2-phenoxybutanoic acid

InChI:

InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)

InChI Key:

TVSPPYGAFOVROT-UHFFFAOYSA-N

SMILES:

CCC(C(=O)O)Oc1ccccc1

EC Number:

237-449-9

Properties

Complexity:

162

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

180.079g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

180.203g/mol

Monoisotopic Mass:

180.079g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

46.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids: an ONIOM approach.	Journal of computational chemistry 20030601
Use of ionic liquids in a lipase-facilitated supported liquid membrane.	Biotechnology letters 20030501