3-메틸-1,2-사이클로펜탄디온
3-메틸-1,2-사이클로펜탄디온 · MCP · 1,2-Cyclopentanedione, 3-methyl- · MAPLE LACTONE · 2-HYDROXY-3-METHYL-2-CYCLOPENTEN-1-ONE · FEMA 2700 · 3-METHYLCYCLOPENTANE-1,2-DIONE · 2-HYDROXY-3-METHYL-2-CYCLOPENTENONE
식별자 및 물리적 특성
| CAS No. | 765-70-8 |
|---|---|
| 분자식 | C6H8O2 |
| 평균 분자량 | 112.13 g/mol |
| 단동위원소 질량 | 112.0524295 g/mol |
| SMILES | CC1CCC(=O)C1=O |
| InChIKey | OACYKCIZDVVNJL-UHFFFAOYSA-N |
| PubChem CID | 61209 |
| ChEMBL | CHEMBL371371 |
| ChEBI | CHEBI:173373 |
| EC No. | 212-154-8 |
| DTXSID | DTXSID3047716 |
| 현지명 | 3-메틸-1,2-사이클로펜탄디온 |
화학 및 물리적 성질
| XLogP | 0.2 |
|---|---|
| 극성 표면적 | 34.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 137 |
| 물질 분류 | Other Classes -> Aliphatic Ketones, Other |
| 향료 | Fragrance Ingredient (3-Methylcyclopentane-1,2-dione) -> IFRA transparency List |
| 녹는점 | 106.5 - 107 °C104-108 °C(lit.) |
| Physical Description | Off-white crystalline powder[Alfa Aesar MSDS]Solid |
| 끓는 점 | 170.05°C (rough estimate) |
| 밀도 | 1.0795 (rough estimate) |
| 굴절률 | 1.4550 (estimate) |
| FEMA | 2700 | METHYLCYCLOPENTENOLONE |
| 인화점 | 100 °C |
| 저장 조건 | Store below +30°C. |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 황백색까지 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 달콤한 카라멜 단풍나무 설탕 커피 우디 |
| 향취 유형 | 캐러멜 같은 |
| 용해도 | 녹는 |
| JECFA Number | 418 |
| BRN | 2076520 |
| InChI | 1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 |
| InChIKey | OACYKCIZDVVNJL-UHFFFAOYSA-N |
| SMILES | CC1CCC(=O)C1=O |
| LogP(분배 계수) | 0.04 |
| NIST | 1,2-Cyclopentanedione, 3-methyl-(765-70-8) |
| EPA | 1,2-Cyclopentanedione, 3-methyl- (765-70-8) |
화학적 성질
WHITE TO OFF-WHITE POWDER
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 99% (206 of 208) of all reports.Not ClassifiedAggregated GHS information provided per 208 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 1,2-Cyclopentanedione, 3-methyl-1,2-Cyclopentanedione, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29142900 |
| 위험 문구(R) | 36/37/38-43 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25-36/37-26-36 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Methylcyclopentenolone has a sweet flavor somewhat similar to licorice.
출처
Reported formed during the dry distillation of wood; found also in the corresponding tar oil; identified in fenugreek. Also reported found in black currants, onion, wheat bread, cured and cooked pork, beer, cocoa, coffee, barley, filbert, almond, sukiyaki, licorice, dried bonito and roasted chicory root
일반 설명
3-Methyl-1,2-cyclopentanedione is present in coffee and is capable of scavenging peroxynitrite. It also has anti-inflammatory effects.
제조 및 합성 방법
제조 방법
Sublimes and distills at atmospheric pressure with decomposition.