Methyl isovalerate

Reported in EPA TSCA Inventory.

DOT Classification:  3; Label: Flammable Liquid

This chemical is called Isovaleric acid, methyl ester, and its IUPAC name is methyl 3-methylbutanoate. With the molecular formula of C₆H₁₂O₂, its product categories are C6 to C7; Carbonyl Compounds; Esters; Fames; Fatty Acids Alphabetic; Lipid Analytical Standards; M; Neats & Single Component Solutions; Other Lipid Related Products; Alphabetical Listings; Flavors and Fragrances; M-N. The CAS registry number of this chemical is 556-24-1. Moreover, it's mainly used for the preparation of fruit flavor.

Other characteristics of the Isovaleric acid, methyl ester can be summarised as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.47; (6)ACD/BCF (pH 7.4): 9.47; (7)ACD/KOC (pH 5.5): 173.93; (8)ACD/KOC (pH 7.4): 173.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.395; (14)Molar Refractivity: 31.57 cm³; (15)Molar Volume: 131.4 cm³; (16)Polarizability: 12.51×10^-24cm³; (17)Surface Tension: 24.6 dyne/cm; (18)Density: 0.883 g/cm³; (19)Flash Point: 19.4 °C; (20)Enthalpy of Vaporization: 35.48 kJ/mol; (21)Boiling Point: 116.5 °C at 760 mmHg; (22)Vapour Pressure: 18.2 mmHg at 25°C.

Production method of this chemical: The Isovaleric acid, methyl ester could be obtained by the reactant of 3-methyl-but-2-enoic acid methyl ester. This reaction needs the reagent of zinc-copper couple, and the solvent of methanol. The yield is 88 %. In addition, this reaction should be taken for 24 hours by heating.

When you are using this chemical, please be cautious about it as the following: This chemical flammable and it will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Its containers may explode when heated. Many liquids are lighter than water. keep it away from the sources of ignition.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OC)CC(C)C
2.InChI: InChI=1/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
3.InChIKey: OQAGVSWESNCJJT-UHFFFAOYAK

The toxicity data is as follows: 

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LC50	inhalation	18800mg/m3 (18800mg/m3)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse	LC50	inhalation	20250mg/m3/2H (20250mg/m3)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 84, 1982.
rabbit	LD50	oral	5693mg/kg (5693mg/kg)		Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.