2-Acetylpyrrole (HCID 14079)

概要

2-acetylpyrrole is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.

名称と識別子

優先名称: 2-Acetylpyrrole
IUPAC: 1-(1H-pyrrol-2-yl)ethanone
現地名: 2-アセチルピロール
英語名: 2-Acetyl pyrrole
分子式: C6H7NO
分子量: 109.13

名称と別名

2-ACETYLPYRROLE1072-83-91-(1H-Pyrrol-2-yl)ethanone1-(1H-Pyrrol-2-yl)ethan-1-one2-PyrrolylethanoneEthanone, 1-(1H-pyrrol-2-yl)-Methyl pyrrol-2-yl ketoneKetone, methyl pyrrol-2-ylMethyl 2-pyrrolyl ketone2-Acetyl-1H-pyrrole2-Pyrrolyl methyl ketone1-(2-Pyrrolyl)-1-ethanone

名称をさらに表示

2-アセチルピロールメチル(1H-ピロール-2-イル)ケトン1-(1H-ピロール-2-イル)エタノン2-アセチル-1H-ピロール2-アセチルピロ-ル2‐アセチルピロールメチル2-ピロリルケトンアセチルピロール, 2-メチル 2-ピロリルケトンACETYL-2 PYRROLE1-(1H-PYRROL-2-YL)-ETHANONEEthanone,1-(1H-pyrrol-2-yl)-FEMA 3202(2-Pyrrolyl)ethanoneAcetopyrrole

FEMA No. 3202DTXSID00470849K28W7PM6NCHEBI:59981NSC-42861DTXCID8027084RefChem:462871214-016-2

データベース識別子

CAS: 1072-83-9
PubChem CID: 14079
DTXSID: DTXSID0047084
ChEMBL: CHEMBL1414126
ChEBI: CHEBI:59981
UNII: 9K28W7PM6N
EC Number: 214-016-2
Nikkaji: J80.142I

物性

構造計算による物性

XLogP: 0.9
極性表面積: 32.9 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 101

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

FragrancesFragrance Ingredient (Methyl 2-pyrrolyl ketone) -> IFRA transparency List

LogP · 2 件

0.93

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Soluble in water and ether

Soluble (in ethanol)

物理化学的性質

融点: 88 · 88-93 °C (lit.)
沸点: 220 °C · 220 °C (lit.)
比重(密度): 1.1143 · 1.1143 (rough estimate)
屈折率: 1.504 · 1.5040 (estimate)
FEMA: 3202 · 3202 | METHYL 2-PYRROLYL KETONE
闪点: 220 °C · 220°C
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 14.86 · 14.86±0.50(Predicted)
色: 白からベージュ
臭い (Odor): 焦げ臭い
においのタイプ: かび臭い
由来生物: synthetic
JECFA Number: 1307 · 1307
BRN: 1882 · 1882
主な用途: フレーバーそして香料
InChI: 1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChIKey: IGJQUJNPMOYEJY-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc[nH]1
LogP: 0.93 · 0.93
CAS データベース: 1072 · 1072-83-9(CAS DataBase Reference)
NISTの化学物質情報: 1 · Ethanone, 1-(1H-pyrrol-2-yl)-(1072-83-9)
EPAの化学物質情報: 2 · 2-Acetylpyrrole (1072-83-9)

化学的性質

化学的特性white to beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.6% (37 of 1440) of reports.

Warning

H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1440 reports by companies from 12 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Ethanone, 1-(1H-pyrrol-2-yl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(1H-pyrrol-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.4%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: OB5970000
hs_code: 29339990
risk_code: 22-37/38-36/37/38
化審法: (5)-101
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 37/39-26-24/25-36
ストレージクラス: 13 - Non Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationEthanone, 1-(1H-pyrrol-2-yl)-: ACTIVE

応用分野 · 5 件

用途有機合成原料。

説明Methyl 2-pyrrolyl ketone is like bread, walnut, licorice. May be prepared from pyrryl magnesium iodide and acetyl chloride; a volatile flavor component in roasted filberts.

天然物の起源Reported found in essential oils of tobacco leaves, apple, asparagus, onion, baked and fried potato, roasted almonds, wheat bread, cooked chicken, cooked beef and pork, beer, malt whiskey, cocoa, coffee, tea, roasted filberts, and peanuts, peanut butter, potato chips, soybean, coconut, mushrooms, almond, mango, licorice, sweet corn, malt, wort, dried bonito, Bourbon vanilla, chicory root, okra, crab, scallop and clam.

使用hepatoprotectant, organoleptic

一般的な説明2-Acetylpyrrole undergoes alkylation reaction with alkyl iodide in benzene/solid KOH system in the presence of 18-crown-6 to yield the corresponding 1-alkyl derivative.

調製方法

製造方法From pyrrole magnesium iodide and acetyl chloride; a volatile flavor component in roasted filberts

上流・下流製品情報

上流原料

酢酸ナトリウム無水酢酸酢酸ナトリウムピロール塩化亜鉛 N-Acetyl-D-galactosamine(galactose-13C6, 99%)N,N-ジメチルアセトアミド

下流製品

2-(1H-ピロール-2-イル)-4-メチルキノリン 5-Ethyl-1H-pyrrole-2-carbaldehyde

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]

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]

T&W GROUP021-61551611 13296011611 · [email protected]

補足説明

定義ChEBI: A pyrrole carrying an acetyl substituent at the 2-position.

2-アセチルピロール

基本情報

概要