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140460-64-6 | 1,4-Cyclohexanedione, 2-methyl-5-(1-methylethyl)-
CAS No: 140460-64-6 Catalog No: AG001CHL MDL No:
Product Description
Catalog Number:
AG001CHL
Chemical Name:
1,4-Cyclohexanedione, 2-methyl-5-(1-methylethyl)-
CAS Number:
140460-64-6
Molecular Formula:
C10H16O2
Molecular Weight:
168.2328
IUPAC Name:
2-methyl-5-propan-2-ylcyclohexane-1,4-dione
InChI:
InChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-8H,4-5H2,1-3H3
InChI Key:
VYOBOCQMKRSKAN-UHFFFAOYSA-N
SMILES:
CC1CC(=O)C(CC1=O)C(C)C
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.115g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.236g/mol
Monoisotopic Mass:
168.115g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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