기본 정보
- 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 물성
- XLogP
- 0.9
- 극성 표면적
- 32.9 Ų
- 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
0.93
0.93
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water and ether
Soluble (in ethanol)
Boiling Point220.00 °C. @ 760.00 mm Hg
Melting Point90 °C
Physical Description
Solid
Light beige to yellowish fine crystals; Bready, walnut, licorice-like aroma
물리화학적 성질
- 녹는점
- 88 · 88-93 °C (lit.)
- 끓는 점
- 220 °C · 220 °C (lit.)
- 밀도
- 1.1143 · 1.1143 (rough estimate)
- 굴절률
- 1.504 · 1.5040 (estimate)
- FEMA
- 3202 · 3202 | METHYL 2-PYRROLYL KETONE
- 인화점
- 220 °C · 220°C
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 14.86 · 14.86±0.50(Predicted)
- 색상
- 흰색에서 베이지색
- 냄새
- 구운 냄새
- 냄새 유형
- 곰팡내 나는
- 생물학적 소스
- synthetic
- JECFA Number
- 1307 · 1307
- BRN
- 1882 · 1882
- 주요 응용
- 향료 및 향
- 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
- NIST
- 1 · Ethanone, 1-(1H-pyrrol-2-yl)-(1072-83-9)
- EPA
- 2 · 2-Acetylpyrrole (1072-83-9)
화학적 성질
white to beige crystalline powder
안전 및 규제
GHS 분류
GHS Classification
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
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
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
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
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: A pyrrole carrying an acetyl substituent at the 2-position.
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