CAS 1561-11-1 | Hexanoic acid, 4-methyl- | CAS Number 1561-11-1

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1561-11-1 | Hexanoic acid, 4-methyl-

CAS No: 1561-11-1 Catalog No: AG001OIP MDL No:MFCD00870848

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

130.099g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

130.187g/mol

Monoisotopic Mass:

130.099g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

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