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13088-50-1 | Heptanoic acid, 2-oxo-, ethyl ester
CAS No: 13088-50-1 Catalog No: AG000V2J MDL No:MFCD11555751
Product Description
Catalog Number:
AG000V2J
Chemical Name:
Heptanoic acid, 2-oxo-, ethyl ester
CAS Number:
13088-50-1
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
MDL Number:
MFCD11555751
IUPAC Name:
ethyl 2-oxoheptanoate
InChI:
InChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3-7H2,1-2H3
InChI Key:
FQBGVMOKNNQVLU-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)C(=O)OCC
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Stereoselective reduction of carbonyl compounds using the cell-free extract of the earthworm, Lumbricus rubellus, as a novel source of biocatalyst. | Bioscience, biotechnology, and biochemistry 20061201 |
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