Home Other Building Blocks 2,6-Dimethyl-4-heptanone

2,6-Dimethyl-4-heptanone

CAS No.:
108-83-8
Catalog Number:
AG00331T
Molecular Formula:
C9H18O
Molecular Weight:
142.2386
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Product Description
Catalog Number:
AG00331T
Chemical Name:
2,6-Dimethyl-4-heptanone
CAS Number:
108-83-8
Molecular Formula:
C9H18O
Molecular Weight:
142.2386
MDL Number:
MFCD00008940
IUPAC Name:
2,6-dimethylheptan-4-one
InChI:
InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
InChI Key:
PTTPXKJBFFKCEK-UHFFFAOYSA-N
SMILES:
CC(CC(=O)CC(C)C)C
UNII:
V52W30H1BU
FEMA Number:
3537
RTECS Number:
MJ5775000
UN Number:
1157
Properties
Complexity:
91.3  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
142.136g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
142.242g/mol
Monoisotopic Mass:
142.136g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5  
Literature
Title Journal
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Toxicity and carcinogenicity of methyl isobutyl ketone in F344N rats and B6C3F1 mice following 2-year inhalation exposure. Toxicology 20080227
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Properties