methyl 5-oxohexanoate

The Hexanoic acid, 5-oxo-,methyl ester, with the CAS registry number 13984-50-4, is also known as Methyl 4-acetylbutyrate. Its EINECS registry number is 237-775-1. This chemical's molecular formula is C₇H₁₂O₃ and molecular weight is 144.1684. What's more, its systematic name is Methyl 5-oxohexanoate.

Physical properties about Hexanoic acid, 5-oxo-,methyl ester are: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.05; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 35.93; (8)ACD/KOC (pH 7.4): 35.93; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 36.28 cm³; (15)Molar Volume: 144.6 cm³; (16)Polarizability: 14.38×10^-24 cm³; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.996 g/cm³; (19)Flash Point: 78.6 °C; (20)Enthalpy of Vaporization: 43.85 kJ/mol; (21)Boiling Point: 202.2 °C at 760 mmHg; (22)Vapour Pressure: 0.295 mmHg at 25 °C.

Preparation of Hexanoic acid, 5-oxo-,methyl ester: this chemical can be prepared by Methanol and 5-Oxo-hexanenitrile. This reaction needs reagent HCl. The reaction time is 90 min. The yield is 81%.

Use of Hexanoic acid, 5-oxo-,methyl ester: it is used to produce other chemicals. For example, it is used to produce 5-Hydroxy-capronsaeure-methylester. This reaction needs reagent LiAlH₄/SiO₂ and solvent Hexane. The reaction time is 3 hours with reaction temperature of 25 °C. The yield is about 62 %.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CCCC(=O)OC)C
(2)InChI: InChI=1/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3
(3)InChIKey: AVVPOKSKJSJVIX-UHFFFAOYAI