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Butanoic acid, 2-phenoxy-

CAS No.:
13794-14-4
Catalog Number:
AG0017PE
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
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Product Description
Catalog Number:
AG0017PE
Chemical Name:
Butanoic acid, 2-phenoxy-
CAS Number:
13794-14-4
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
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:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.079g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
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
Properties