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Hexanoic acid, 4-methyl-

CAS No.:
1561-11-1
Catalog Number:
AG001OIP
Molecular Formula:
C7H14O2
Molecular Weight:
130.1849
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Product Description
Catalog Number:
AG001OIP
Chemical Name:
Hexanoic acid, 4-methyl-
CAS Number:
1561-11-1
Molecular Formula:
C7H14O2
Molecular Weight:
130.1849
MDL Number:
MFCD00870848
IUPAC Name:
4-methylhexanoic acid
InChI:
InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChI Key:
DIVCBWJKVSFZKJ-UHFFFAOYSA-N
SMILES:
CC(CC)CCC(=O)O
EC Number:
216-336-8
NSC Number:
249817
Properties
Complexity:
88.9  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.099g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
130.187g/mol
Monoisotopic Mass:
130.099g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
4,8-Dimethyldecanal, the aggregation pheromone of Tribolium castaneum, is biosynthesized through the fatty acid pathway. Journal of chemical ecology 20050601
Enantioselective analysis of methyl-branched alcohols and acids in rhubarb (Rheum rhabarbarum L.) stalks. Journal of agricultural and food chemistry 20031119
Properties