Reported in EPA TSCA Inventory.

The Isoamyl butyrate, with the CAS registry number 106-27-4, is also known as Butyric acid, isopentyl ester. It belongs to the product categories of Certified Natural Products Flavors and Fragrances; Alphabetical Listings; Flavors and Fragrances; I-L. Its EINECS number is 203-380-8. This chemical's molecular formula is C₉H₁₈O₂ and molecular weight is 158.24. What's more, its systematic name is 3-Methylbutyl butyrate. Its classification code is Skin / Eye Irritant. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is widely used in the preparation of a variety of fruit juice flavor.

Physical properties of Isoamyl butyrate are: (1)ACD/LogP: 3.177; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 152.88; (6)ACD/BCF (pH 7.4): 152.88; (7)ACD/KOC (pH 5.5): 1273.99; (8)ACD/KOC (pH 7.4): 1273.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 45.478 cm³; (15)Molar Volume: 180.955 cm³; (16)Polarizability: 18.029×10^-24cm³; (17)Surface Tension: 26.96 dyne/cm; (18)Density: 0.874 g/cm³; (19)Flash Point: 57.778 °C; (20)Enthalpy of Vaporization: 41.28 kJ/mol; (21)Boiling Point: 176.486 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25°C.

Preparation of Isoamyl butyrate: this chemical can be prepared by butyric acid and 3-methyl-butan-1-ol by heating. This reaction will need reagent DOOl-AlCl₃ superacid resin with the reaction time of 4.7 hours. The yield is about 93%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC(C)C)CCC
(2)Std. InChI: InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
(3)Std. InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N

The toxicity data is as follows: