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13672-64-5 | Cyclohexaneacetic acid, 2-oxo-, methyl ester
CAS No: 13672-64-5 Catalog No: AG0012A6 MDL No:MFCD09030137
Product Description
Catalog Number:
AG0012A6
Chemical Name:
Cyclohexaneacetic acid, 2-oxo-, methyl ester
CAS Number:
13672-64-5
Molecular Formula:
C9H14O3
Molecular Weight:
170.2057
MDL Number:
MFCD09030137
IUPAC Name:
methyl 2-(2-oxocyclohexyl)acetate
InChI:
InChI=1S/C9H14O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h7H,2-6H2,1H3
InChI Key:
KSINVKZRNOJNNW-UHFFFAOYSA-N
SMILES:
COC(=O)CC1CCCCC1=O
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.208g/mol
Monoisotopic Mass:
170.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Syntheses of (+)- and (-)-dihydropinidine and (+)- and (-)-epidihydropinidine by using yeast reduction of methyl (2-oxocyclohexyl)acetate. | Bioscience, biotechnology, and biochemistry 20040301 |
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