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| CAS No.: | 104-93-8 |
|---|---|
| Name: | 4-Methylanisole |
| Article Data: | 349 |
| Molecular Structure: | |
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| Formula: | C8H10O |
| Molecular Weight: | 122.167 |
| Synonyms: | Anisole,p-methyl- (8CI);1-Methoxy-4-methylbenzene;1-Methyl-4-methoxybenzene;4-Cresolmethyl ether;4-Methoxytoluene;4-Methyl-1-methoxybenzene;Methyl p-methylphenyl ether;Methyl p-tolyl ether;NSC 6254;O-Methyl-p-cresol;p-Cresol methyl ether;p-Cresyl methyl ether;p-Methoxytoluene;p-Methylanisole;p-Tolyl methyl ether; |
| EINECS: | 203-253-7 |
| Density: | 0.941 g/cm3 |
| Melting Point: | -32 °C |
| Boiling Point: | 174 °C at 760 mmHg |
| Flash Point: | 53.3 °C |
| Solubility: | slightly soluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-38-10 |
| Safety: | 36/37-16 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 9.23000 |
| LogP: | 2.00360 |
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Specification
The CAS registry number of p-Methyl anisole is 104-93-8. Its EINECS registry number is 203-253-7. The IUPAC name is 1-methoxy-4-methylbenzene. In addition, the molecular formula is C8H10O and the molecular weight is 122.16. It is also called 4-methoxytoluene. What's more, it is a kind of colourless liquid and belongs to the classes of Anisole Series; Alphabetical Listings; Flavors and Fragrances; M-N; Ethers; Organic Building Blocks; Oxygen Compounds. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant, the fire and heat source.
Physical properties about this chemical are: (1)ACD/LogP: 2.59; (2)ACD/LogD (pH 5.5): 2.59; (3)ACD/LogD (pH 7.4): 2.59; (4)ACD/BCF (pH 5.5): 55.11; (5)ACD/BCF (pH 7.4): 55.11; (6)ACD/KOC (pH 5.5): 613.75; (7)ACD/KOC (pH 7.4): 613.75; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: Å2; (11)Index of Refraction: 1.493; (12)Molar Refractivity: 37.75 cm3; (13)Molar Volume: 129.7 cm3; (14)Polarizability: 14.96 ×10-24cm3; (15)Surface Tension: 29.2 dyne/cm; (16)Density: 0.941 g/cm3; (17)Flash Point: 53.3 °C; (18)Enthalpy of Vaporization: 39.35 kJ/mol; (19)Boiling Point: 174 °C at 760 mmHg; (20)Vapour Pressure: 1.65 mmHg at 25°C.
Preparation of p-Methyl anisole: it can be prepared by p-cresol and dimethyl sulfate in the presence of sodium hydroxide through methylization. And then after a series of neutralization, washing, separation and vacuum distillation you can get the desired product. In addition, it can be obtained by (4-methoxy-phenyl)-methanol. This reaction will need reagents sodium borohydride and TFA, and solvent tetrahydrofuran. The reaction time is 1 hours at reaction temperature of 25 °C. The yield is about 19%.
Uses of p-Methyl anisole: it can be used as food flavors for baked goods, pastes and frozen dairy products. In addition, it can be used to get 4-methoxy-benzaldehyde. This reaction will need reagent 3,6-bis(triphenylphosphonium)cyclohexene peroxodisulfate, and solvents acetonitrile and H2O. The reaction time is 25 minutes by heating. The yield is about 95%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. And it is harmful if swallowed and irritating to skin. When you are using it, wear suitable protective clothing, gloves. In addition, you should keep away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(OC)cc1
(2)InChI: InChI=1/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
(3)InChIKey: CHLICZRVGGXEOD-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 214, 1954. | |
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 393, 1974. | |
| rat | LD50 | oral | 1920mg/kg (1920mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 393, 1974. |