Isopentyl phenylacetate

The Isoamyl phenylacetate with CAS registry number of 102-19-2 is also known as Benzeneacetic acid,3-methylbutyl ester. The IUPAC name is 3-Methylbutyl 2-phenylacetate. Its EINECS registry number is 203-012-6. In addition, the formula is C₁₃H₁₈O₂ and the molecular weight is 206.28. This chemical is a colorless oily liquid that may cause inflammation to the skin or other mucous membranes. It is insoluble in water, soluble in oil, alcohol and it should be sealed in ventilated, dry place away from oxidants. What's more, it is used as flavors.

Physical properties about Isoamyl phenylacetate are: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 549.06; (6)ACD/BCF (pH 7.4): 549.06; (7)ACD/KOC (pH 5.5): 3181.45; (8)ACD/KOC (pH 7.4): 3181.45; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.493; (13)Molar Refractivity: 60.69 cm³; (14)Molar Volume: 208.6 cm³; (15)Surface Tension: 34.2 dyne/cm; (16)Density: 0.988 g/cm³; (17)Flash Point: 103.2 °C; (18)Enthalpy of Vaporization: 51.32 kJ/mol; (19)Boiling Point: 274.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00528 mmHg at 25 °C.

Preparation of Isoamyl phenylacetate: it is prepared by reaction of phenylacetic acid with 3-methyl-butan-1-ol. The reaction needs reagent hydrogen chloride and other condition of heating for 18 hours. The yield is about 73.5%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to skin. During using it, wear suitable protective clothing. 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. Canonical SMILES: CC(C)CCOC(=O)CC1=CC=CC=C1
2. InChI: InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
3. InChIKey: QWBQBUWZZBUFHN-UHFFFAOYSA-N