5-methyl-4-oxo-hexanoic acid

The Hexanoic acid,5-methyl-4-oxo-, with the CAS registry number 41654-04-0, is also known as NSC331769. This chemical's molecular formula is C₇H₁₂O₃ and molecular weight is 144.16838. Its IUPAC name is called 5-methyl-4-oxohexanoic acid.

Physical properties of Hexanoic acid,5-methyl-4-oxo-: (1)ACD/LogP: 0.39; (2)ACD/LogD (pH 5.5): -0.44; (3)ACD/LogD (pH 7.4): -2.24; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.78; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.441; (12)Molar Refractivity: 36.03 cm³; (13)Molar Volume: 136.2 cm³; (14)Surface Tension: 36.5 dyne/cm; (15)Density: 1.058 g/cm³; (16)Flash Point: 125.4 °C; (17)Enthalpy of Vaporization: 54.81 kJ/mol; (18)Boiling Point: 260.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0037 mmHg at 25°C.

Preparation of Hexanoic acid,5-methyl-4-oxo-: this chemical can be prepared by 2,2-dimethyl-3-oxo-hexanedioic acid 1-ethyl ester. This reaction will need reagents conc.HCl/water. The reaction time is 1 hour. The yield is about 86%.

Uses of Hexanoic acid,5-methyl-4-oxo-: it can be used to produce 3-(1H-indol-3-yl)-2-(5-methyl-4-oxo-hexanoylamino)-propionic acid methyl ester with L-tryptophan methyl ester at ambient temperature. This reaction will need reagent dicyclohexylcarbodiimide and solvent CH₂Cl₂ with reaction time of 7 hours. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C(=O)CCC(=O)O
(2)InChI: InChI=1S/C7H12O3/c1-5(2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
(3)InChIKey: GQWLYLDUDAANSJ-UHFFFAOYSA-N