Benzenepropanoic acid, b-oxo-, 1,1-dimethylethyl ester


Chemical Name: Benzenepropanoic acid, b-oxo-, 1,1-dimethylethyl ester
CAS Number: 54441-66-6
Product Number: AG01ACV3(AGN-PC-0SH6TY)
Synonyms:
MDL No:
Molecular Formula: C13H16O3
Molecular Weight: 220.2643

Identification/Properties


Computed Properties
Molecular Weight:
220.268g/mol
XLogP3:
2.5
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
3
Rotatable Bond Count:
5
Exact Mass:
220.11g/mol
Monoisotopic Mass:
220.11g/mol
Topological Polar Surface Area:
43.4A^2
Heavy Atom Count:
16
Formal Charge:
0
Complexity:
257
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

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NMR Spectrum


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