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| CAS No.: | 6192-44-5 |
|---|---|
| Name: | ACETIC ACID 2-PHENOXYETHYL ESTER |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Ethanol,2-phenoxy-, acetate (6CI,7CI,8CI,9CI);1-Acetoxy-2-phenoxyethane;Ethylene glycol phenyl ether acetate;Ethylene glycol monophenylether acetate;Ethanol, 2-phenoxy-,1-acetate;NSC 6554;b-Phenoxyethyl acetate; |
| Density: | 1.083 g/cm3 |
| Boiling Point: | 243.638 °C at 760 mmHg |
| Flash Point: | 95.263 °C |
| Solubility: | soluble in acetone and ether |
| Appearance: | Colorless liquid |
| PSA: | 35.53000 |
| LogP: | 1.62850 |
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Specification
2-Phenoxyethyl acetate is an organic compound with the formula C10H12O3, and its systematic name is the same with the product name. With the CAS registry number 6192-44-5, it is also named as Ethylene glycol phenyl ether acetate. In addition, the molecular weight is 180.20. Its classification codes are: (1)Agricultural Chemical; (2)Insect attractant, repellent and chemosterilant. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from light. It is used as solvent, and it is also used to prepare photosensitizer, photopolymerization initiator and vermifuge.
Physical properties of 2-Phenoxyethyl acetate are: (1)ACD/LogP: 1.752; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.64; (6)ACD/BCF (pH 7.4): 12.64; (7)ACD/KOC (pH 5.5): 213.86; (8)ACD/KOC (pH 7.4): 213.86; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 48.605 cm3; (15)Molar Volume: 166.438 cm3; (16)Polarizability: 19.268×10-24cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 1.083 g/cm3; (19)Flash Point: 95.263 °C; (20)Enthalpy of Vaporization: 48.066 kJ/mol; (21)Boiling Point: 243.638 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25°C.
Preparation of 2-Phenoxyethyl acetate: this chemical can be prepared by acetic acid and 2-phenoxy-ethanol by heating. This reaction will need reagent acetic anhydride with the reaction time of 6 hours. The yield is about 59%.
Uses of 2-Phenoxyethyl acetate: it can be used to produce 1-acetoxy-2-(4-acetylphenoxy)ethane at the ambient temperature. It will need reagent polyphosphoric acid with the reaction time of 4 days. The yield is about 68%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCOc1ccccc1)C
(2)Std. InChI: InChI=1S/C10H12O3/c1-9(11)12-7-8-13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
(3)Std. InChIKey: WHFKYDMBUMLWDA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 3700uL/kg (3.7mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
| rat | LD50 | oral | 4900uL/kg (4.9mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
| rat | LD50 | skin | 9mL/kg (9mL/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. |