基本情報
- CAS
932-16-1- 標準SMILES
CC(=O)c1cccn1C- InChIKey
NZFLWVDXYUGFAV-UHFFFAOYSA-N- 分子式
- C7H9NO
- 平均分子量
- 123.15 g/mol
- 単同位体質量
- 123.06841391
概要
1-methyl-2-acetylpyrrole is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
名称と識別子
- 優先名称
- 2-Acetyl-1-methylpyrrole
- IUPAC
- 1-(1-methylpyrrol-2-yl)ethanone
- 現地名
- 2-アセチル-1-メチルピロール
- 英語名
- 2-Acetyl-1-methylpyrrole
- 分子式
- C7H9NO
- 分子量
- 123.15
名称と別名
2-Acetyl-1-methylpyrrole932-16-11-(1-Methyl-1H-pyrrol-2-yl)ethanone1-(1-Methylpyrrol-2-yl)ethanone1-Methyl-2-acetylpyrrole2-Acetyl-N-methylpyrrole1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-oneETHANONE, 1-(1-METHYL-1H-PYRROL-2-YL)-Methyl 1-methylpyrrol-2-yl ketone2-acetyl-1-methyl pyrroleFEMA No. 3184CHEBI:59982
名称をさらに表示
2-アセチル-1-メチルピロール2-アセチル-1-メチル-1H-ピロール1-メチル-2-アセチル-1H-ピロールメチル(1-メチル-1H-ピロール-2-イル)ケトン1-(1-メチル-1H-ピロール-2-イル)エタノンメチル 1-メチル-2-ピロリルケトン2-アセチルメチル-1-メチルピロールFEMA 3184METHYL 1-METHYL-2-PYRROLYL KETONEFEMA NUMBER 31842-ACETYL-1-METHYLPYROLE
NSC-872396712EFN084DTXSID6022139RefChem:462813DTXCID902139213-247-6N-Methyl-2-acetylpyrroleMFCD00003089
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 0.7
- 極性表面積
- 22 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
- 9
- 形式電荷
- 0
- 複雑度
- 122
実験および物理化学的性質
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.037-1.043
Flavoring AgentsEU Flavoring substances
SolubilitySoluble (in ethanol)
Boiling Point
200.00 to 202.00 °C. @ 760.00 mm Hg
200-202 °C
Refractive Index1.539-1.545
Physical DescriptionColourless to yellowish liquid; Earthy aroma
物理化学的性質
- 沸点
- 200 · 200-202 °C (lit.)
- 比重(密度)
- 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.542(lit.)
- FEMA
- 3184 · 3184 | 1-METHYL-2-ACETYLPYRROLE
- 闪点
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339900
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- hazard_class
- IRRITANT
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(1-methyl-1H-pyrrol-2-yl)-: INACTIVE
応用分野
用途有機合成原料。
説明May be prepared from Af-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.
天然物の起源Reported found as a component in coffee aroma, asparagus, crispbread, cooked beef, black tea, okra and clam.
使用2-Acetyl-1-methylpyrrole was employed as model pyrrole to investigate the antioxidative activity of nonenzymatic browning reactions. It was employed as catalyst for the sulfonylation of spectinomycin.
一般的な説明Reduction of 2-acetyl-1-methylpyrrole with sodium borohydride has been investigated.
調製方法
製造方法From N-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.
上流・下流製品情報
下流製品
サプライヤー
関連反応
6 件
化合物ノート
読み込み中…