Home Other Building Blocks 3-METHYLCYCLOHEXANE-1,2-DIONE

3-METHYLCYCLOHEXANE-1,2-DIONE

CAS No.:
3008-43-3
Catalog Number:
AG003JR2
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG003JR2
Chemical Name:
3-METHYLCYCLOHEXANE-1,2-DIONE
CAS Number:
3008-43-3
MDL Number:
MFCD00209518
IUPAC Name:
3-methylcyclohexane-1,2-dione
InChI:
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
InChI Key:
JDXJKLGWPNXSHL-UHFFFAOYSA-N
EC Number:
221-122-2
FEMA Number:
3305
Properties
Complexity:
149  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.068g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
126.155g/mol
Monoisotopic Mass:
126.068g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  
Literature
Title Journal
Cooperative strengthening of an intramolecular O-H...O hydrogen bond by a weak C-H...O counterpart: matrix-isolation infrared spectroscopy and quantum chemical studies on 3-methyl-1,2-cyclohexanedione. The journal of physical chemistry. A 20100204
Volatile organic compounds with characteristic odor in bamboo vinegar. Bioscience, biotechnology, and biochemistry 20061101
Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. Journal of medicinal chemistry 20050421
Properties