2-Acetylpyrrole

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기본 정보

CAS: 1072-83-9
표준 SMILES: CC(=O)c1ccc[nH]1
InChIKey: IGJQUJNPMOYEJY-UHFFFAOYSA-N
분자식: C6H7NO
평균 분자량: 109.13 g/mol
단동위원소 질량: 109.05276384

개요

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.

이름 및 식별자

우선 이름: 2-Acetylpyrrole
IUPAC: 1-(1H-pyrrol-2-yl)ethanone
영어명: 2-Acetyl pyrrole
분자식: C6H7NO
분자량: 109.13

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP: 0.9
극성 표면적: 32.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 101

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

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

LogP · 2건

0.93

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

Flavoring AgentsEU Flavoring substances

Solubility · 2건

Soluble in water and ether

Soluble (in ethanol)

물리화학적 성질

녹는점: 88 · 88-93 °C (lit.)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 3건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: OB5970000
HS 번호: 29339990
risk_code: 22-37/38-36/37/38
hazard_code: Xn,Xi
safety_code: 37/39-26-24/25-36
기존화학 물질: KE-05-1135
위험 참고 사항: Harmful
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 4건

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

응용 분야 · 4건

개요Methyl 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.

출처Reported 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.

용도hepatoprotectant, organoleptic

일반 설명2-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.

제조 방법

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

상·하류 제품 정보

상류 원료

아세트산 나트륨

화합물 노트

불러오는 중…

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기본 정보

CAS: 1072-83-9
표준 SMILES: CC(=O)c1ccc[nH]1
InChIKey: IGJQUJNPMOYEJY-UHFFFAOYSA-N
분자식: C6H7NO
평균 분자량: 109.13 g/mol
단동위원소 질량: 109.05276384

개요

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.