ACETOACETIC ACID ISOAMYL ESTER

The Butanoic acid,3-oxo-,3-methylbutyl ester, with the CAS registry number of 2308-18-1, is also known as Acetoacetic acid 3-methylbutyl ester. Its EINECS registry number is 218-991-5. The molecular formula of this chemical is C₉H₁₆O₃ and its molecular weight is 172.22. What's more, its IUPAC name is 3-Methylbutyl 3-oxobutanoate.

Physical properties about Butanoic acid,3-oxo-,3-methylbutyl ester are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.32; (6)ACD/BCF (pH 7.4): 24.3; (7)ACD/KOC (pH 5.5): 341.7; (8)ACD/KOC (pH 7.4): 341.52; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 45.5 cm³; (15)Molar Volume: 178 cm³; (16)Polarizability: 18.04×10^-24 cm³; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 0.967 g/cm³; (19)Flash Point: 82.4 °C; (20)Enthalpy of Vaporization: 44.95 kJ/mol; (21)Boiling Point: 213.2 °C at 760 mmHg; (22)Vapour Pressure: 0.167 mmHg at 25 °C.

Preparation of Butanoic acid,3-oxo-,3-methylbutyl ester: this chemical is prepared by reaction of 6-Methyl-[1,3]oxazine-2,4-dione with 3-Methyl-butan-1-ol by heating. This reaction needs reagent Triethylamine.

Uses of Butanoic acid,3-oxo-,3-methylbutyl ester: it is used to produce other chemicals. For example, it is used to produce 2-Methylsulfanylmethyl-3-oxo-butyric acid 3-methyl-butyl ester. The reaction needs solvent Dioxane. The reaction time is 24 hours with reaction temperature of 80 - 85 °C. The yield is about 77 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CC(=O)OCCC(C)C)C
(2) InChI: InChI=1/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
(3) InChIKey: XHRGPLDMNNGHCX-UHFFFAOYAJ