Propanoicacid, phenylmethyl ester

The CAS registry number of Propanoicacid, phenylmethyl ester is 122-63-4. The IUPAC name is benzyl propanoate. Its EINECS registry number is 204-559-3. In addition, the molecular formula is C₁₀H₁₂O₂ and the molecular weight is 164.20. It is a kind of clear colourless liquid and belongs to the classes of A-BFlavors and Fragrances; Alphabetical Listings; Certified Natural Products; Flavors and Fragrances; A-B. During using it, you should avoid contact with skin and eyes.

Physical properties about this chemical are: (1)ACD/LogP: 2.46; (2)ACD/LogD (pH 5.5): 2.46; (3)ACD/LogD (pH 7.4): 2.46; (4)ACD/BCF (pH 5.5): 43.64; (5)ACD/BCF (pH 7.4): 43.64; (6)ACD/KOC (pH 5.5): 519.29; (7)ACD/KOC (pH 7.4): 519.29; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.501; (12)Molar Refractivity: 46.84 cm³; (13)Molar Volume: 158.7 cm³; (14)Polarizability: 18.56 ×10^-24cm³; (15)Surface Tension: 35.7 dyne/cm; (16)Density: 1.034 g/cm³; (17)Flash Point: 96.1 °C; (18)Enthalpy of Vaporization: 45.82 kJ/mol; (19)Boiling Point: 221.8 °C at 760 mmHg; (20)Vapour Pressure: 0.105 mmHg at 25°C.

Preparation of Propanoicacid, phenylmethyl ester: it can be prepared by propionic acid and phenylmethanol. This reaction is a kind of esterification reaction and will need reagent PTSA/activated carbon. The reaction time is 25 seconds and the yield is about 80%.

Uses of Propanoicacid, phenylmethyl ester: it can be used in preparation of essence for food, cigarettes, soap and daily cosmetics. In addition, it can be used to get 2-methyl-3-oxo-pentanoic acid benzyl ester. This reaction is a kind of solvent-free claisen reaction and will need reagent powdered t-BuOK. The reaction time is 1 hour at reaction temperature of 120 °C. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)CC
(2)InChI: InChI=1/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
(3)InChIKey: VHOMAPWVLKRQAZ-UHFFFAOYAI

The toxicity data is as follows: