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13742-19-3 | 1,4-Cyclohexanedione, 2-methyl-
CAS No: 13742-19-3 Catalog No: AG00139M MDL No:
Product Description
Catalog Number:
AG00139M
Chemical Name:
1,4-Cyclohexanedione, 2-methyl-
CAS Number:
13742-19-3
Molecular Formula:
C7H10O2
Molecular Weight:
126.1531
IUPAC Name:
2-methylcyclohexane-1,4-dione
InChI:
InChI=1S/C7H10O2/c1-5-4-6(8)2-3-7(5)9/h5H,2-4H2,1H3
InChI Key:
QRDRHCQVKCDSJY-UHFFFAOYSA-N
SMILES:
O=C1CCC(=O)C(C1)C
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:
-0.1
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