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88459-77-2 | 2,7-Octanedione, 3-methyl-
CAS No: 88459-77-2 Catalog No: AG004DX3 MDL No:
Product Description
Catalog Number:
AG004DX3
Chemical Name:
2,7-Octanedione, 3-methyl-
CAS Number:
88459-77-2
Molecular Formula:
C9H16O2
Molecular Weight:
156.2221
IUPAC Name:
3-methyloctane-2,7-dione
InChI:
InChI=1S/C9H16O2/c1-7(9(3)11)5-4-6-8(2)10/h7H,4-6H2,1-3H3
InChI Key:
XAKNPTVPASRQNY-UHFFFAOYSA-N
SMILES:
CC(=O)CCCC(C(=O)C)C
Properties
Complexity:
150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
156.115g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
156.225g/mol
Monoisotopic Mass:
156.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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