Butyl isobutyrate

The IUPAC name of Butyl isobutyrate is butyl 2-methylpropanoate. With the CAS registry number 97-87-0 and EINECS 202-614-6, it is also named as Propanoic acid, 2-methyl-, butyl ester. The product's categories are Ester Flavor; Alphabetical Listings; Certified Natural Products; Flavors and Fragrances. It is colorless liquid which is miscible with alcohol, ether and most non-volatile oil, insoluble in propylene glycol, glycerin and water. What's more, it is flammable by fire, heat and oxidants. So the storage environment should be well-ventilated, low-temperature and dry. Keep Butyl isobutyrate separate from oxidants.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.79; (6)ACD/BCF (pH 7.4): 60.79; (7)ACD/KOC (pH 5.5): 658.39; (8)ACD/KOC (pH 7.4): 658.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 40.84 cm³; (15)Molar Volume: 164.4 cm³; (16)Surface Tension: 26.3 dyne/cm; (17)Enthalpy of Vaporization: 39.3 kJ/mol; (18)Vapour Pressure: 2.91 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 144.11503; (21)MonoIsotopic Mass: 144.11503; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 10; (24)Complexity: 97.4.

Preparation and Uses of Butyl isobutyrate: It can be obtained by the esterification of isobutyric acid and n-butyl alcohol in the presence of sulfuric acid. It is mainly used in the preparation of flavors, such as pineapple, apple and berry type.

When you are using this chemical, please be cautious about it as the following:
It is flammable. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OCCCC)C(C)C
2. InChI:InChI=1/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
3. InChIKey:JSLCOZYBKYHZNL-UHFFFAOYAH

The following are the toxicity data which has been tested.