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| CAS No.: | 7493-74-5 |
|---|---|
| Name: | Allyl phenoxyacetate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C11H12O3 |
| Molecular Weight: | 192.214 |
| Synonyms: | Aceticacid, phenoxy-, 2-propenyl ester (9CI);Acetic acid, phenoxy-, allyl ester(8CI);NSC 408892; |
| EINECS: | 231-335-2 |
| Density: | 1.079 g/cm3 |
| Boiling Point: | 277.36 °C at 760 mmHg |
| Flash Point: | 111.195 °C |
| Solubility: | practically insoluble in water |
| Appearance: | clear colourless to slightly yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36-24/25 |
| Transport Information: | UN 2810 6.1/PG 3 |
| PSA: | 35.53000 |
| LogP: | 1.79460 |
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Specification
The Allyl phenoxyacetate, with the CAS registry number 7493-74-5, is also known as 2-Propenylphenoxyacetate. It belongs to the product categories of A-B; Alphabetical Listings; Flavors and Fragrances. Its EINECS registry number is 231-335-2. This chemical's molecular formula is C11H12O3 and molecular weight is 192.21. What's more, its IUPAC name is called Prop-2-enyl 2-phenoxyacetate. It should be stored in a cool, dry and sealed place. This chemical can be used in the recipes of cosmetic fragrance and flavor food.
Physical properties about Allyl phenoxyacetate are: (1)ACD/LogP: 2.607; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.41; (6)ACD/BCF (pH 7.4): 56.41; (7)ACD/KOC (pH 5.5): 624.07; (8)ACD/KOC (pH 7.4): 624.07; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 52.963 cm3; (15)Molar Volume: 178.038 cm3; (16)Polarizability: 20.996×10-24cm3; (17)Surface Tension: 36.24 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 111.195 °C; (20)Enthalpy of Vaporization: 51.592 kJ/mol; (21)Boiling Point: 277.36 °C at 760 mmHg; (22)Vapour Pressure: 0.0050 mmHg at 25 °C.
Preparation of Allyl phenoxyacetate: this chemical can be prepared by 3-iodo-propene with phenoxy-acetic acid; potassium-compound. This reaction needs solvent dimethylformamide at temperature of 147 °C. The yield is 87%.
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When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing and avoid contacting with skin, eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC\C=C)COc1ccccc1
(2) InChI: InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
(3) InChIKey: VUFZVGQUAVDKMC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 820uL/kg (.82mL/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 703, 1975. | |
| rat | LD50 | oral | 475uL/kg (.475mL/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 703, 1975. |