Styralyl acetate

The Styrallyl acetate is an organic compound with the formula C₁₀H₁₂O₂. The IUPAC name of this chemical is 1-phenylethyl acetate. With the CAS registry number 93-92-5, it is also named as 3-Phenylbutanoic acid. Besides, it is a clear colorless to pale yellow viscous liquid, which should be stored in a closed cool and dry place. It is used as the edible spices and mainly for the preparation of flavor of raspberry, pineapple, apricot, plum, peach, strawberry, tea and vegetables.

Physical properties about Styrallyl acetate are: (1)ACD/LogP: 2.19; (2)ACD/LogD (pH 5.5): 1.3; (3)ACD/LogD (pH 7.4): -0.5; (4)ACD/BCF (pH 5.5): 3.49; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 47.66; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3Ų; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 46.63 cm³; (14)Molar Volume: 150.6 cm³; (15)Polarizability: 18.48×10^-24cm³; (16)Surface Tension: 42.1 dyne/cm; (17)Density: 1.09 g/cm³; (18)Flash Point: 170.2 °C; (19)Enthalpy of Vaporization: 55.68 kJ/mol; (20)Boiling Point: 288 °C at 760 mmHg; (21)Vapour Pressure: 0.00112 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid-(1-phenyl-vinyl ester). This reaction is a kind of Hydrogenation. This reaction will need reagent H₂, Novozym 435, catalyst (CO)₂(Ph₄CpO..H)RuHRu(OCpPh₄)(CO)₂ and solvent toluene. The reaction time is 50 hours with reaction temperature of 780 °C. The yield is about 86%.

Uses of Styrallyl acetate: it can be used to produce (R)-(+)-1-phenylethanol at temperature of 25 °C. It will need reagent 1 M ethanol. NaOH with reaction time of 4 hours. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(c1ccccc1)C
(2)InChI: InChI=1/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
(3)InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
(5)Std. InChIKey: ZZEWMYILWXCRHZ-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. 14, Pg. 611, 1976.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 14, Pg. 611, 1976.