Ketoisophorone
KETOISOPHORONE · 4-KETOISOPHORONE · 4-OXOISOPHORONE · 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE · FEMA 3421 · Oxophorone · OXOISOPHORONE · 4-OXOISOPHORON
식별자 및 물리적 특성
| CAS No. | 1125-21-9 |
|---|---|
| 분자식 | C9H12O2 |
| 평균 분자량 | 152.19 g/mol |
| 단동위원소 질량 | 152.08372962 g/mol |
| SMILES | CC1=CC(=O)CC(C)(C)C1=O |
| InChIKey | AYJXHIDNNLJQDT-UHFFFAOYSA-N |
| PubChem CID | 62374 |
| ChEBI | CHEBI:179251 |
| EC No. | 214-406-2 |
| DTXSID | DTXSID9021685 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 34.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 246 |
| 향료 | Fragrance Ingredient (2,6,6-Trimethylcyclohex-2-ene-1,4-dione) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | slightlySlightly soluble in waterSoluble (in ethanol)클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨) |
| 끓는 점 | 92.00 to 94.00 °C. @ 11.00 mm Hg222 °C (lit.) 92-94 °C/11 mmHg (lit.) |
| 녹는점 | 21 °C26-28 °C (lit.) |
| Physical Description | SolidWhite to colourless solidWoody, musty sweet, aroma |
| 밀도 | 1.03 |
| 굴절률 | n20/D 1.491(lit.) |
| FEMA | 3421 | 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE |
| 인화점 | 201 °F |
| 저장 조건 | Sealed in dry,2-8°C |
| 물리적 상태 | Liquid |
| 색상 | 연한 노란색에서 노란색까지 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 곰팡내가 나는 달콤한 차 담배 잎 |
| 향취 유형 | 곰팡내 나는 |
| 생물학적 소스 | synthetic |
| JECFA Number | 1857 |
| BRN | 2207030 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 |
| InChIKey | AYJXHIDNNLJQDT-UHFFFAOYSA-N |
| SMILES | CC1=CC(=O)CC(C)(C)C1=O |
| LogP(분배 계수) | 0.76 |
| NIST | 2,6,6-Trimethyl-2-cyclohexene-1,4-dione(1125-21-9) |
| EPA | 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl- (1125-21-9) |
화학적 성질
clear yellow to orange liquid or low melting solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 3.4% (54 of 1568) of reports.WarningH302 (85.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1568 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-Regulation (EC) No 1831/2003 (amended)Status: Active Update: 29-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/166292-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (85.3%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 2811 6.1/PG 3 |
| 관세 코드 | 29142900 |
| 위험 문구(R) | 22-43-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36/37-37/39-24/25 |
| 기존화학 물질 | KE-34459 |
| 위험 등급 | Skin Sens. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
출처
Reported found among the volatile components in saffron and in cigarette smoke. Also reported found in saffron, cognac, black tea, green tea, microbial fermented tea, lemon balm, cooked shrimp, roasted shrimp, corn oil and lamb’s lettuce.
용도
4-Oxoisophorone is one of the major components of saffron (Crocus sativus L.) and also found to be a product of degradation of carotenoids in paprika, tomato and marigold oleoresins.
일반 설명
2,6,6-Trimethyl-2-cyclohexene-1,4-dione is also known as 4-ketoisophorone and is the major component of saffron spice. It is a cyclic olefin and was reported as a product of the thermal degradation of β-carotene in aqueous suspension.