CAS 932-16-1 2-Acetyl-1-methylpyrrole (HCID 61240)

기본 정보

CAS: 932-16-1
표준 SMILES: CC(=O)c1cccn1C
InChIKey: NZFLWVDXYUGFAV-UHFFFAOYSA-N
분자식: C7H9NO
평균 분자량: 123.15 g/mol
단동위원소 질량: 123.06841391

개요

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.

이름 및 식별자

우선 이름: 2-Acetyl-1-methylpyrrole
IUPAC: 1-(1-methylpyrrol-2-yl)ethanone
현지명: 2-아세틸-1-메틸피롤
영어명: 2-Acetyl-1-methylpyrrole
분자식: C7H9NO
분자량: 123.15

이름 및 동의어

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

이름 더 보기

2-아세틸-1-메틸피롤FEMA 3184METHYL 1-METHYL-2-PYRROLYL KETONEFEMA NUMBER 31842-ACETYL-1-METHYLPYROLE

NSC-872396712EFN084DTXSID6022139RefChem:462813DTXCID902139213-247-6N-Methyl-2-acetylpyrroleMFCD00003089

데이터베이스 식별자

CAS: 932-16-1
PubChem CID: 61240
DTXSID: DTXSID6022139
ChEBI: CHEBI:59982
UNII: 6712EFN084

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 22 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 122

실험 및 물리화학적 성질

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 · 2건

200.00 to 202.00 °C. @ 760.00 mm Hg

200-202 °C

물리화학적 성질

끓는 점: 200 · 200-202 °C (lit.)
밀도: 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.542(lit.)
FEMA: 3184 · 3184 | 1-METHYL-2-ACETYLPYRROLE

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29339900
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 3건

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

응용 분야 · 4건

개요May be prepared from Af-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.

출처Reported found as a component in coffee aroma, asparagus, crispbread, cooked beef, black tea, okra and clam.

용도2-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.

일반 설명Reduction of 2-acetyl-1-methylpyrrole with sodium borohydride has been investigated.