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1501-04-8 | Benzenepentanoic acid, δ-oxo-, methyl ester
CAS No: 1501-04-8 Catalog No: AG001MC8 MDL No:MFCD00043757
Product Description
Catalog Number:
AG001MC8
Chemical Name:
Benzenepentanoic acid, δ-oxo-, methyl ester
CAS Number:
1501-04-8
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
MDL Number:
MFCD00043757
IUPAC Name:
methyl 5-oxo-5-phenylpentanoate
InChI:
InChI=1S/C12H14O3/c1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChI Key:
GRIWFUFDJOESIC-UHFFFAOYSA-N
SMILES:
COC(=O)CCCC(=O)c1ccccc1
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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