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| CAS No.: | 4861-85-2 |
|---|---|
| Name: | ISOPROPYL PHENYLACETATE |
| Molecular Structure: | |
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | Aceticacid, phenyl-, isopropyl ester (6CI,7CI,8CI);Isopropyl benzeneacetate;Isopropyl phenylacetate;propan-2-yl phenylacetate;Benzeneacetic acid 1-methylethyl ester;1-Methylethyl phenylacetate; |
| EINECS: | 225-468-5 |
| Density: | 1.014 g/cm3 |
| Melting Point: | 25-27 °C |
| Boiling Point: | 237.7 °C at 760 mmHg |
| Flash Point: | 97.5 °C |
| Solubility: | Insoluble in water |
| Appearance: | colourless to pale yellow liquid |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 2.18070 |
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Specification
The Benzeneacetic acid,1-methylethyl ester, with the CAS registry number 4861-85-2 and EINECS registry number 225-468-5, has the systematic name of propan-2-yl phenylacetate. And the molecular formula of this chemical is C11H14O2. It is a kind of colourless to pale yellow liquid, and belongs to the following product categories: Alphabetical Listings; Flavors and Fragrances; I-L. In addition, you should avoid contacting with skin and eyes.
The physical properties of Benzeneacetic acid,1-methylethyl ester are as following: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.5; (6)ACD/BCF (pH 7.4): 85.5; (7)ACD/KOC (pH 5.5): 840.46; (8)ACD/KOC (pH 7.4): 840.46; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 51.43 cm3; (15)Molar Volume: 175.6 cm3; (16)Polarizability: 20.39×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 1.014 g/cm3; (19)Flash Point: 97.5 °C; (20)Enthalpy of Vaporization: 47.46 kJ/mol; (21)Boiling Point: 237.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0441 mmHg at 25°C.
Preparation of Benzeneacetic acid,1-methylethyl ester: It can be prepared by propan-2- and phenylacetic acid. The reaction will need reagent silica chloride. The reaction time is 6 hours with heating, and the yield is about 93%.
Uses of Benzeneacetic acid,1-methylethyl ester: It can react with methanol to produce phenylacetic acid methyl ester. This reaction will need reagents indium and iodine. The reaction time is 5.5 hours with heating, and the yield is about 86%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)Cc1ccccc1
(2)InChI: InChI=1/C11H14O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
(3)InChIKey: SSMBXPJYHMZLOJ-UHFFFAOYAF