4'-メチルアセトフェノン

p-METHYLACETOPHENONE

HCID 8500CAS 122-00-9

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

4'-Methylacetophenone122-00-9p-MethylacetophenoneMelilotal4-METHYLACETOPHENONEp-Methyl acetophenoneEthanone, 1-(4-methylphenyl)-Acetophenone, 4'-methyl-1-(4-Methylphenyl)ethan-1-one4-Methylphenyl methyl ketoneFEMA No. 2677DTXSID9044374
名称をさらに表示
4'-メチルアセトフェノン4'-メチル-アセトフェノン1-[4-メチルフェニル]エタノン1-メチル-4-アセチルベンゼンメチル(p-メチルフェニル)ケトン1-p-トリルエタノン4-アセチルトルエンメチル4-メチルフェニルケトンメチルp-トリルケトンp-メチルアセトフェノン1-(4-メチルフェニル)エタノンメチル(4-メチルフェニル)ケトン1-アセチル-4-メチルベンゼン4-メチルアセトフェノンpメチルアセトフェノンパラ-メチルアセトフェノンP‐メチルアセトフェノン4′-メチルアセトフェノンp-アセチルトルエンメリロート (Non-JPS)1-(p-tolyl)ethan-1-oneFEMA 2677P-ACETYLTOLUENEp-Acetotoluene1-p-tolyl-ethanoneYellow sweet clover4'-Methylacetophenon
AX66V0KX3YNSC-9401DTXCID7024374RefChem:858125204-514-81-(p-Tolyl)ethanone1-(4-Methylphenyl)ethanone4-Acetyltoluene

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

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones
CosmeticsMasking
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (4'-Methylacetophenone) -> IFRA transparency List
LogP2.10
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

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.)
化学的性質 · 1 件

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 · 6 件

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 · 5 件

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

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A mild skin irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Acetophenone.
Hazard Classes and Categories · 2 件

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

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 156,021 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 9 consumer products that contain P-Methyl Acetophenone in the following categories is provided:
Use Classification · 6 件

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

応用分野 · 5 件

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 · 2 件

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.]

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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

100 件

関連ノート

読み込み中…