基本情報
- 標準SMILES
CC(=O)c1ccc(C)cc1- InChIKey
GNKZMNRKLCTJAY-UHFFFAOYSA-N- 分子式
- C9H10O
- 平均分子量
- 134.17 g/mol
- 単同位体質量
- 134.07316494
概要
4'-Methylacetophenone is an aromatic ketone.
名称と識別子
- 優先名称
- p-METHYLACETOPHENONE
- IUPAC
- 1-(4-methylphenyl)ethanone
- 現地名
- 4'-メチルアセトフェノン
- 英語名
- 4'-Methylacetophenone
- 分子式
- C9H10O
- 分子量
- 134.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
122-00-9- PubChem CID
- 8500
- DTXSID
DTXSID9044374- ChEMBL
CHEMBL271871- ChEBI
CHEBI:178626- UNII
- AX66V0KX3Y
- EC Number
- 204-514-8
- Nikkaji
- J2.926B
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 121
実験および物理化学的性質
Solubility
0.372 mg/mL at 15 °C
insoluble in water; soluble in organic solvents, oils
very soluble (in ethanol)
Boiling Point
222.00 to 226.00 °C. @ 756.00 mm Hg
226 °C
物理化学的性質
- 融点
- 22 · 22-24 °C (lit.)
- 沸点
- 226 °C · 226 °C (lit.)
- 比重(密度)
- 1.004 g/mL · 1.004 g/mL at 20 °C 1.005 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.52 hPa · 0.52 hPa (25 °C)
- FEMA
- 2677 · 2677 | 4'-METHYLACETOPHENONE
- 屈折率
- 20 · n20/D 1.533(lit.)
- 闪点
- 198 °F · 198 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 2.07 g/リットル · 2.07g/リットル
- 外見
- 液体
- 色
- 無色透明~淡黄色
- 臭い (Odor)
- 10 %。サンザシ · ジプロピレングリコール中10.00%。サンザシ スイートミモザ クマリン チェリー アセトフェノン
- においのタイプ
- 花柄
- 由来生物
- synthetic
- 爆発限界(explosive limit)
- 1 % · 1.00%(V)
- 水溶解度
- 0.37 g/L · 0.37g/L(15℃)
- JECFA Number
- 807 · 807
- BRN
- 606053 · 606053
- Henry's Law Constant
- 1.8 · 1.8×100 mol/(m3Pa) at 25℃, Ji et al. (2008)
- 化粧品成分の機能
- 香料
- 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
- 2.1 at · 2.1 at 25℃
- CAS データベース
- 122 · 122-00-9(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Ethanone, 1-(4-methylphenyl)-(122-00-9)
- EPAの化学物質情報
- 1 · Ethanone, 1-(4-methylphenyl)- (122-00-9)
化学的性質
化学的特性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.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1848) of reports.
Warning
H302 (> 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.
Warning
危険有害性情報
Regulatory Information
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/5262
4'-Methyl acetophenone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (> 99.9%)
Flammable liquids - Category 4
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM9463000
- ridadr
- UN 1325 4.1/PG 2
- 毒性
- LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- hs_code
- 29143900
- risk_code
- 36/37/38-22-20/21/22
- 化審法
- (3)-1239
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 26-27-37/39-24/25-23-36
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Ethanone, 1-(4-methylphenyl)-: ACTIVE
応用分野
用途石鹸等に使用される調合香料
説明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.
天然物の起源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.
使用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.
一般的な説明4′-Methylacetophenone is a clear colourless to pale yellowish liquid that occurs naturally in mango, tomato and orange.
調製方法
製造方法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.
純化方法Impurities, including the o-and m-isomers, are removed by forming the semicarbazone (m 212-213.5o) which, after repeated crystallisation, is hydrolysed to the ketone. [Brown & Marino J Am Chem Soc 84 1236 1962.] It can also be purified by distillation under reduced pressure, followed by low temperature crystallisation from isopentane. [Beilstein 7 IV 701.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義本品は、次の化学式で表される芳香族ケトンである。
定義ChEBI: 4'-Methylacetophenone is an aromatic ketone. It is a metabolite found in or produced by Saccharomyces cerevisiae.
関連反応
関連ノート
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