메틸헵타다이에논
메틸헵타다이에논 · 6-메틸-3,5-헵타다이엔-2온 · 6-Methyl-3,5-heptadiene-2-one · 6-methylhepta-3,5-dien-2-one · METHYL HEPTADIENONE · 3,5-Heptadien-2-one, 6-methyl- · FEMA 3363 · 6-methyl-5-heptadien-2-one
식별자 및 물리적 특성
| CAS No. | 1604-28-0 |
|---|---|
| 분자식 | C8H12O |
| 평균 분자량 | 124.18 g/mol |
| 단동위원소 질량 | 124.088815 g/mol |
| SMILES | CC(=O)C=CC=C(C)C |
| InChIKey | KSKXSFZGARKWOW-UHFFFAOYSA-N |
| PubChem CID | 27971 |
| EC No. | 216-507-7 |
| DTXSID | DTXSID7051761 |
| 현지명 | 메틸헵타다이에논 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 148 |
| 밀도 | 0.895-0.8990,89 g/cm3 |
| 향미제 | EU Flavoring substances |
| 용해도 | almost insoluble in watersoluble in oilsMiscible at room temperature (in ethanol) |
| 끓는 점 | 190 °C95-96°C 20mm |
| 굴절률 | 1.528-1.5371.5340 |
| Physical Description | Colourless to pale yellow oily liquidcinnamon-like odour with a coconut undertone |
| FEMA | 3363 | 6-METHYL-3,5-HEPTADIEN-2-ONE |
| 인화점 | 95-96°C/20mm |
| 저장 조건 | Storage temp. 2-8°C |
| 물리적 상태 | liquid |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 계피 코코넛 향신료 우디 달콤한 잡초 |
| 향취 유형 | 매운 |
| 용해도 | 알코올과 섞임. 물과 섞이지 않습니다. |
| JECFA Number | 1134 |
| BRN | 1699937 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+ |
| InChIKey | KSKXSFZGARKWOW-GQCTYLIASA-N |
| SMILES | C\C(C)=C\C=C\C(C)=O |
| LogP(분배 계수) | 1.68 |
| EPA | 3,5-Heptadien-2-one, 6-methyl- (1604-28-0) |
화학적 성질
Clear colorless to light yellow liquid
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1609 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012) |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | WGK 2 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 1224 |
| 관세 코드 | 29141900 |
| 위험 문구(R) | 10-36/38-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-36/37-37 |
| 포장분류 | III |
| 기존화학 물질 | KE-24149 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
6-Methyl-3,5-heptadien-2-one has a cinnamon-like odor with a coconut undertone. May be prepared by reacting 2-methylbuten- 2-al with acetone in the presence of sodium ethylate or sodium hydroxide; by pyrolysis of tertiary actylenic carbinyl acetoacetates in the presence of an acid catalyst.
출처
Reported as occurring in the oil of lavandin, grapes, tomato and tomato paste, green tea, filberts, cooked rice and rice bran, licorice, corn oil and lemon balm
용도
6-Methyl-3,5-heptadien-2-one is used in the preparation of (RS)-(E)-2,6-dimethyl-1,2-epoxy-3,5-heptadiene.
제조 및 합성 방법
제조 방법
By reacting 2-methylbuten-2-al with acetone in the presence of sodium ethylate or sodium hydroxide; by pyrolysis of tertiary acetylenic carbinyl acetoacetates in the presence of an acid catalyst.