对甲氧基苯乙酮
4'-Methoxyacetophenone
CAS: 100-06-1
Molecular Formula: C9H10O2
对甲氧基苯乙酮 - Names and Identifiers
| Name | 4'-Methoxyacetophenone |
| Synonyms | Epenone p-Acetanisole p-Acetylanisole 4-Methoxyacetophenone 4-Methoxy Acetophenone P-METHOXY ACETOPLENONE 4'-Methoxyacetophenone PARA-METHOXYACETONPHENONE Para Methoxyl Acetophenone 1-(4-methoxyphenyl)ethanone 4'-Methoxyacetophenone p-Acetanisole 4-Methoxyacetophenone |
| CAS | 100-06-1 |
| EINECS | 202-815-9 |
| InChI | InChI=1/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 |
| InChIKey | NTPLXRHDUXRPNE-UHFFFAOYSA-N |
对甲氧基苯乙酮 - Physico-chemical Properties
| Molecular Formula | C9H10O2 |
| Molar Mass | 150.17 |
| Density | 1.08 |
| Melting Point | 36-38 °C (lit.) |
| Boling Point | 152-154 °C/26 mmHg (lit.) |
| Flash Point | >230°F |
| JECFA Number | 810 |
| Water Solubility | insoluble |
| Solubility | H2O: soluble2.474g/L at 20°C |
| Vapor Presure | 0.42Pa at 20℃ |
| Appearance | White crystal |
| Color | White |
| BRN | 742313 |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Sensitive | Light Sensitive |
| Refractive Index | 1.5470 (estimate) |
| MDL | MFCD00008745 |
| Physical and Chemical Properties | Melting Point 36-39°C boiling point 260°C flash point 138°C water-soluble insoluble |
| Use | For the preparation of flavor, commonly used in high-grade cosmetics and soap spices, can also be used in organic synthesis |
对甲氧基苯乙酮 - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R22 - Harmful if swallowed R38 - Irritating to the skin R36/38 - Irritating to eyes and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S37 - Wear suitable gloves. S37/39 - Wear suitable gloves and eye/face protection S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| WGK Germany | 2 |
| RTECS | AM9240000 |
| TSCA | Yes |
| HS Code | 29145000 |
| Toxicity | The acute oral LD50 value in rats was reported as 1.72 g/kg (1.47-1.97 g/kg) (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Moreno, 1973). |
对甲氧基苯乙酮 - Introduction
There are hawthorn flowers and anisaldehyde-like incense. Sensitive to light. Soluble in ethanol, ether and acetone, insoluble in water. It's irritating.
Last Update：2022-10-16 17:11:17
对甲氧基苯乙酮 - Reference Information
| FEMA | 2005 | ACETANISOLE |
| LogP | 1.79 at 20℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| introduction | p-methoxyacetophenone has a strong and lasting hay aroma, coumarin-like aroma, and floral and hawthorn flavor. The appearance is crystalline. P-methoxyacetophenone can be used in daily chemical essence formula. Because it is relatively stable in alkaline medium, it is especially suitable for soap and synthetic detergent essence formula. The dosage in essence formula is within 5%. |
| application in the field of essence and fragrance | p-methoxyacetophenone is a edible fragrance allowed by national regulations and is sensitive to light. Soluble in ethanol, slightly soluble in water. With strong hawthorn aroma, it is an indispensable raw material for shameful and hawthorn flavors. It is suitable for hawthorn flower, acacia, shame flower, locust, fragrant Wei, vegetarian orchid, new mow grass, clover and other fragrance types. It has high stability in soap and is often used in high-grade cosmetics such as herbal fragrance and wood fragrance. And soap essence. But generally it should be shared with anisaldehyde and anisol. It can also be used as a coordinated aroma of fennel and bean, and is widely used in the formula of various flavors. It can also be used in edible flavors such as cream, nuts, tobacco candy, chocolate, fresh fruits, nuts, vanilla beans, etc. And tobacco essence. It is also used to produce sunscreen, p-methoxyphenylacetic acid (puerarin intermediate), p-methoxystyrene and liquid crystal monomers. |
| Related chemical reactions | Add ethanol, sulfur and piperazine hexahydrate to the reaction pot for reflux for 4 hours, and then steam out ethanol. The obtained piperazine sulfide and p-methoxyacetophenone were reacted at 135-140 ℃ for 20h, and then sodium hydroxide was added to reflux for 20h. After the reaction is over, cool to below 35 ℃, and adjust the pH value to 8-9 with hydrochloric acid. After the sulfur is separated by a centrifuge, it is neutralized to a pH value of 3-4, cooled, centrifuged and dehydrated, and the crude product is refined to obtain p-methoxyphenylacetic acid. Using p-methoxyacetophenone as the starting material, potassium borohydride is reduced to p-methoxy-α-methyl benzyl alcohol, potassium bisulfate is used as a catalyst to react for a certain period of time under solvent-free conditions, and the reaction liquid passes through a tubular reactor to generate p-methoxy styrene without adding a catalyst. |
| preparation | solid acid catalyzed anisole and acetyl chloride to prepare p-methoxyacetophenone: 1) preparation of catalyst MoSi (molar ratio 1:1): 1gp123 is dissolved in 12.4ml n-propanol in an ice-water mixed bath, 3mmol tetraethyl orthosilicate is added, 3mmolMoCl is added, stirring until it is completely dissolved, 45mmol of ammonia water is added drop by drop under stirring, at this time, the salt in the solution begins to hydrolyze to generate precipitation, and the obtained slurry is continuously stirred for 24 hours at room temperature, then placed in an evaporating dish to blast and dry at 110 ℃, and calcined at 500 ℃ for 5 hours (temperature rise program 1.5 ℃/min) to obtain MoSi composite metal oxide catalyst. 2) Preparation of p-methoxyacetophenone: MoSi 0.05g, anisole 5ml, acetyl chloride 0.5ml are respectively added into a 50ml round bottom flask, heated at 80 ℃ in a constant temperature oil bath pan, magnetic stirring 400r /min, and reacted for 10h. |
| content analysis | determined by method 1 in aldehyde and ketone determination method (OT-7). The sample amount used is 1.2g. The equivalent factor (e) in the calculation is 75.09. |
| toxicity | ADI lmg/kg(CE);GRAS(FEMA). LD501720mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): soft drink 2.3; Cold drink 2.5; Candy 4.6; Baked food 5.8; Gum candy 840. Moderate limit (FDA § 172.515,2000). |
| use | suitable for hawthorn flower, acacia, shame flower, locust, fragrant Wei, vegetarian orchid, new mow grass, clover and other fragrance types, commonly used in herbal fragrance, wood fragrance and other soap flavors. But generally it should be shared with anisaldehyde and anisol. It can also be used as a coordinated aroma of fennel and bean, and is widely used in the formula of various flavors. It can also be used in edible flavors such as cream, sugar, chocolate, fresh fruits, nuts, vanilla beans and other flavors and tobacco flavors. GB 2760-1996 provisions are allowed to use edible spices. Mainly used to prepare vanilla beans, nuts, cream and tobacco flavors. used to prepare essence, commonly used in high-grade cosmetics and soap spices, and also used in organic synthesis used in fragrance synthesis this product has strong hawthorn aroma and is an indispensable raw material for fragrance essence such as shame and hawthorn. It is often used in high-grade cosmetics and soap flavors. It has high stability in soap and can also be used as fruit food flavors. China's GB 2760-86 provisions for the use of edible spices, mainly used for the preparation of vanilla beans, nuts, cream and tobacco and other types of spices. It is also used in sunscreen and organic synthesis, the production of p-methoxyphenylacetic acid as an intermediate for puerarin, and the production of liquid crystal monomers. Organic synthesis. Spices. |
| Production method | It is made of anisole under the conditions of anisole aluminum trichloride (or ferric chloride, zinc chloride, acidic clay), and acetic anhydride (Or acetyl chloride) is prepared by acetylation reaction. Add anisole and acetic anhydride to the reaction pot, add zinc chloride and slowly heat to boiling, keep reflux (about 140 ℃), and distill, wash and rectify the finished product after 4 hours of reaction. It is obtained by the reaction of anisole and acetic acid in the presence of boron trifluoride. It is obtained by the reaction of anisole and acetyl chloride in the presence of aluminum chloride and carbon disulfide. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 19:55:45
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