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162662-03-5 | Pentanoic acid, 2-methyl-3-oxo-, phenylmethyl ester
CAS No: 162662-03-5 Catalog No: AG001TAO MDL No:
Product Description
Catalog Number:
AG001TAO
Chemical Name:
Pentanoic acid, 2-methyl-3-oxo-, phenylmethyl ester
CAS Number:
162662-03-5
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
IUPAC Name:
benzyl 2-methyl-3-oxopentanoate
InChI:
InChI=1S/C13H16O3/c1-3-12(14)10(2)13(15)16-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChI Key:
NZYHGHUWOHDUSJ-UHFFFAOYSA-N
SMILES:
CCC(=O)C(C(=O)OCc1ccccc1)C
Properties
Complexity:
242
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:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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