2-Acetylpyrrole
2-ACETYLPYRROLE · 1-(1H-PYRROL-2-YL)ETHAN-1-ONE · 2-Acetyl-1H-pyrrole · ACETYL-2 PYRROLE · 1-(1H-PYRROL-2-YL)-ETHANONE · Ethanone,1-(1H-pyrrol-2-yl)- · FEMA 3202 · 1-(2-Pyrrolyl)-1-ethanone
식별자 및 물리적 특성
| CAS No. | 1072-83-9 |
|---|---|
| 분자식 | C6H7NO |
| 평균 분자량 | 109.13 g/mol |
| 단동위원소 질량 | 109.05276384 g/mol |
| SMILES | CC(=O)c1ccc[nH]1 |
| InChIKey | IGJQUJNPMOYEJY-UHFFFAOYSA-N |
| PubChem CID | 14079 |
| ChEMBL | CHEMBL1414126 |
| ChEBI | CHEBI:59981 |
| EC No. | 214-016-2 |
| DTXSID | DTXSID0047084 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 극성 표면적 | 32.9 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 101 |
| SpringerMaterials Properties | Chemical shift |
| 향료 | Fragrance Ingredient (Methyl 2-pyrrolyl ketone) -> IFRA transparency List |
| LogP(분배 계수) | 0.93 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | Soluble in water and etherSoluble (in ethanol) |
| 끓는 점 | 220.00 °C. @ 760.00 mm Hg220 °C (lit.) |
| 녹는점 | 90 °C88-93 °C (lit.) |
| Physical Description | SolidLight beige to yellowish fine crystalsBready, walnut, licorice-like aroma |
| 밀도 | 1.1143 (rough estimate) |
| 굴절률 | 1.5040 (estimate) |
| FEMA | 3202 | METHYL 2-PYRROLYL KETONE |
| 인화점 | 220°C |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 14.86±0.50(Predicted) |
| 색상 | 흰색에서 베이지색 |
| 냄새 | 구운 냄새 |
| 향취 유형 | 곰팡내 나는 |
| 생물학적 소스 | synthetic |
| JECFA Number | 1307 |
| BRN | 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(분배 계수) | 0.93 |
| NIST | Ethanone, 1-(1H-pyrrol-2-yl)-(1072-83-9) |
| EPA | 2-Acetylpyrrole (1072-83-9) |
화학적 성질
white to beige crystalline powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.6% (37 of 1440) of reports.WarningH315 (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. |
|---|---|
| 규제 정보 | Chemical: Ethanone, 1-(1H-pyrrol-2-yl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com.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 Categories | Skin Irrit. 2 (97.4%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | OB5970000 |
| 관세 코드 | 29339990 |
| 위험 문구(R) | 22-37/38-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 37/39-26-24/25-36 |
| 기존화학 물질 | KE-05-1135 |
| 위험 참고 사항 | Harmful |
| 저장 분류 | 13 - Non Combustible Solids |
용도
개요
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.
출처
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.
용도
hepatoprotectant, organoleptic
일반 설명
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.
제조 및 합성 방법
제조 방법
From pyrrole magnesium iodide and acetyl chloride; a volatile flavor component in roasted filberts