p-메틸아세토페논
4'-메틸아세토페논 · p-메틸아세토페논 · 4-METHYLACETOPHENONE · P-METHYLACETOPHENONE · 1-(p-tolyl)ethan-1-one · FEMA 2677 · P-ACETYLTOLUENE · p-Acetotoluene
식별자 및 물리적 특성
| CAS No. | 122-00-9 |
|---|---|
| 분자식 | C9H10O |
| 평균 분자량 | 134.17 g/mol |
| 단동위원소 질량 | 134.07316494 g/mol |
| SMILES | CC(=O)c1ccc(C)cc1 |
| InChIKey | GNKZMNRKLCTJAY-UHFFFAOYSA-N |
| PubChem CID | 8500 |
| ChEMBL | CHEMBL271871 |
| ChEBI | CHEBI:178626 |
| EC No. | 204-514-8 |
| DTXSID | DTXSID9044374 |
| 현지명 | p-메틸아세토페논 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 121 |
| 물질 분류 | Other Classes -> Aromatic Ketones |
| 화장품 | Masking |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 향료 | Fragrance Ingredient (4'-Methylacetophenone) -> IFRA transparency List |
| LogP(분배 계수) | 2.10 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.999-1.0101.004 g/mL at 20 °C 1.005 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.372 mg/mL at 15 °Cinsoluble in watersoluble in organic solvents, oilsvery soluble (in ethanol)2.07g/L |
| 끓는 점 | 222.00 to 226.00 °C. @ 756.00 mm Hg226 °C226 °C (lit.) |
| 녹는점 | 28 °C22-24 °C (lit.) |
| 증기압 | 0.22 [mmHg]0.52 hPa (25 °C) |
| FEMA | 2677 | 4'-METHYLACETOPHENONE |
| 굴절률 | n20/D 1.533(lit.) |
| 인화점 | 198 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색~담황색 투명 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 산사나무속 달콤한 미모사 쿠마린 체리 아세토페논 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1.00%(V) |
| 용해도 | 0.37g/L(15℃) |
| JECFA Number | 807 |
| BRN | 606053 |
| 헨리 상수 | 1.8×100 mol/(m3Pa) at 25℃, Ji et al. (2008) |
| 화장품 원료 기능 | 향기 |
| InChI | 1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3 |
| InChIKey | GNKZMNRKLCTJAY-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc(C)cc1 |
| LogP(분배 계수) | 2.1 at 25℃ |
| NIST | Ethanone, 1-(4-methylphenyl)-(122-00-9) |
| EPA | Ethanone, 1-(4-methylphenyl)- (122-00-9) |
화학적 성질
4'-Methylacetophenone has been identified in Brazilian rosewood oil and in pepper. It occurs as colorless crystals with a floral, sweet odor that is milder than that of acetophenone. 4-Methylacetophenone is prepared from toluene and acetic anhydride or acetyl chloride by a Friedel–Crafts reaction. It is used for blossom notes in mimosaand hawthorn-type perfumes, especially soap perfumes.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1848) of reports.WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1848 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Ethanone, 1-(4-methylphenyl)-Regulation (EC) No 1831/2003 (amended)Ethanone, 1-(4-methylphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(4-methylphenyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 08-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/52624'-Methyl acetophenone: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] A mild skin irritantHarmful by ingestion[Sigma-Aldrich MSDS] See Acetophenone. |
| Hazard Classes and Categories | Acute Tox. 4 (> 99.9%)Flammable liquids - Category 4 |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AM9463000 |
| 운송 번호(UN) | UN 1325 4.1/PG 2 |
| 독성 | LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 2000 mg/kg |
| 관세 코드 | 29143900 |
| 위험 문구(R) | 36/37/38-22-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-27-37/39-24/25-23-36 |
용도
개요
4'-Methylacetophenone has a fruity, floral odor resembling acetophenone and a sweet, strawberry-like flavor. May be prepared by slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.
출처
Reported found in the essential oil distilled from the wood of Myrocarpus fastigiatus, Myrocarpus frondo sus, Bois de Rose. Also reported found in sour cherry, orange and grapefruit peel oil, black currants, guava, peach, blackberry, celery, potato, tomato, mentha oils, pepper, parsley, smoked fish, cognac, parmesan cheese, cocoa, tea, soybean, cloudberry, mango, cauliflower, broccoli, rice bran, buckwheat, dried bonito, cherimoya, calabash nutmeg and mastic gum leaf oil, cooked cabbage, mandarin juice.
용도
4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate.
일반 설명
4′-Methylacetophenone is a clear colourless to pale yellowish liquid that occurs naturally in mango, tomato and orange.
제조 및 합성 방법
제조 방법
By slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.