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114591-02-5 | Butanoic acid, 3,3-dimethyl-2-oxo-, phenylmethyl ester
CAS No: 114591-02-5 Catalog No: AG000ERN MDL No:
Product Description
Catalog Number:
AG000ERN
Chemical Name:
Butanoic acid, 3,3-dimethyl-2-oxo-, phenylmethyl ester
CAS Number:
114591-02-5
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
IUPAC Name:
benzyl 3,3-dimethyl-2-oxobutanoate
InChI:
InChI=1S/C13H16O3/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChI Key:
BMWHEHYHAPNOJV-UHFFFAOYSA-N
SMILES:
O=C(C(=O)C(C)(C)C)OCc1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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