Phenylacetic acid isobutyl ester

The Isobutyl phenylacetate with CAS registry number of 102-13-6 is also known as Benzeneacetic acid,2-methylpropyl ester. The IUPAC name is 2-Methylpropyl 2-phenylacetate. It belongs to product categories of Alphabetical Listings; Flavors and Fragrances; I-L. Its EINECS registry number is 203-007-9. In addition, the formula is C₁₂H₁₆O₂ and the molecular weight is 192.26. This chemical is a colorless liquid that insoluble in water but soluble in alcohol and ether. It may cause inflammation to the skin or other mucous membranes and should be sealed in ventilated, cool room away from fire, heat and oxidants. What's mroe, it is mainly used for the preparation of various types of flavors.

Physical properties about Isobutyl phenylacetate are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 216.67; (6)ACD/BCF (pH 7.4): 216.67; (7)ACD/KOC (pH 5.5): 1635.2; (8)ACD/KOC (pH 7.4): 1635.2; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.495; (12)Molar Refractivity: 56.06 cm³; (13)Molar Volume: 192.1 cm³; (14)Surface Tension: 34.3 dyne/cm; (15)Density: 1 g/cm³; (16)Flash Point: 100.7 °C; (17)Enthalpy of Vaporization: 48.41 kJ/mol; (18)Boiling Point: 247 °C at 760 mmHg; (19)Vapour Pressure: 0.0263 mmHg at 25 °C.

Preparation of Isobutyl phenylacetate: it is prepared by esterification reaction of benzeneacetic acid with isobutanol in the presence of concentrated sulfuric acid or dry hydrogen chloride gas. It also can be prepared by reaction of phenylacetonitrile with 2-methyl-propan-1-ol. This reaction needs reagent H₂O and solvent 1,2-dimethoxy-ethane at the temperature of 180 °C for 24 hours. The yield is about 57 %.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)COC(=O)CC1=CC=CC=C1
2. InChI: InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
3. InChIKey: RJASFPFZACBKBE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.