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1193-55-1

1193-55-1 | 1,3-Cyclohexanedione, 2-methyl-

CAS No: 1193-55-1 Catalog No: AG000IK6 MDL No:MFCD00001587

Product Description

Catalog Number:
AG000IK6
Chemical Name:
1,3-Cyclohexanedione, 2-methyl-
CAS Number:
1193-55-1
Molecular Formula:
C7H10O2
Molecular Weight:
126.1531
MDL Number:
MFCD00001587
IUPAC Name:
2-methylcyclohexane-1,3-dione
InChI:
InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
InChI Key:
VSGJHHIAMHUZKF-UHFFFAOYSA-N
SMILES:
O=C1CCCC(=O)C1C
EC Number:
214-773-9
NSC Number:
54460

Properties

Complexity:
133  
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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  

Literature

Title Journal
Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. Journal of medicinal chemistry 20050421

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