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| CAS No.: | 104-21-2 |
|---|---|
| Name: | Anisyl acetate |
| Article Data: | 193 |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Benzenemethanol,4-methoxy-, acetate (9CI);Benzyl alcohol, p-methoxy-, acetate (7CI,8CI);p-Anisyl alcohol, acetate (6CI);1-Methoxy-4-acetoxymethylbenzene;4-Anisylacetate;4-Methoxybenzenemethanol acetate;4-Methoxybenzyl acetate;Cassieketone;NSC 46102;p-Methoxybenzyl acetate;p-Methoxybenzyl alcohol acetate;Anisyl acetate; |
| EINECS: | 203-185-8 |
| Density: | 1.084 g/cm3 |
| Melting Point: | 84oC |
| Boiling Point: | 251.376 °C at 760 mmHg |
| Flash Point: | 98.919 °C |
| Solubility: | Insoluble in water. Soluble in ethanol, diethyl ether, ethyl acetate and acetone |
| Appearance: | clear colourless to pale yellowish liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 35.53000 |
| LogP: | 1.75830 |
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Specification
The Anisyl acetate, with the CAS registry number 104-21-2, is also known as p-Methoxybenzyl acetate. It belongs to the product categories of A-B; Alphabetical Listings; Flavors and Fragrances. Its EINECS number is 203-185-8. This chemical's molecular formula is C10H12O3 and molecular weight is 180.20. What's more, its systematic name is 4-Methoxybenzyl acetate. This chemical should be sealed in glass bottles and stored in a cool and ventilated place. It is used as edible essence.
Physical properties of Anisyl acetate are: (1)ACD/LogP: 1.887; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 15.99; (6)ACD/BCF (pH 7.4): 15.99; (7)ACD/KOC (pH 5.5): 253.16; (8)ACD/KOC (pH 7.4): 253.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 48.888 cm3; (15)Molar Volume: 166.242 cm3; (16)Polarizability: 19.381×10-24cm3; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 1.084 g/cm3; (19)Flash Point: 98.919 °C; (20)Enthalpy of Vaporization: 48.868 kJ/mol; (21)Boiling Point: 251.376 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
Preparation: this chemical can be prepared by acetic acid anhydride and (4-methoxy-phenyl)-methanol at the temperature of 20 °C. This reaction will need reagent tin(IV) tetraphenylporphyrin perchlorate with the reaction time of 5 min. The yield is about 99%.
Uses of Anisyl acetate: it can be used to produce 1-methoxy-4-methyl-benzene at the ambient temperature. It will need reagents NiCl2, NaBH4 and solvent methanol with the reaction time of 5 min. The yield is about 89%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and you must avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccc(OC)cc1)C
(2)Std. InChI: InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
(3)Std. InChIKey: HFNGYHHRRMSKEU-UHFFFAOYSA-N