Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-사이클로헵텐-1-원
2-사이클로헵텐-1-원 · cyclohept-2-en-1-one · Tropilene · NSC 155333 · 2-Cycloheptenone · Cyclohept-2-enone · 2-CYCLOHEPTEN-1-ONE · (Z)-cyclohept-2-enone
식별자 및 물리적 특성
| CAS No. | 1121-66-0 |
|---|---|
| 분자식 | C7H10O |
| 평균 분자량 | 110.15 g/mol |
| 단동위원소 질량 | 110.07316494 g/mol |
| SMILES | O=C1C=CCCCC1 |
| InChIKey | WZCRDVTWUYLPTR-UHFFFAOYSA-N |
| PubChem CID | 70723 |
| EC No. | 214-334-1 |
| DTXSID | DTXSID30149916 |
| 현지명 | 2-사이클로헵텐-1-원 |
화학 및 물리적 성질
| XLogP | 1.4 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 114 |
| Kovats Retention Index | 10201024 |
| 끓는 점 | 183°C(lit.) |
| 밀도 | 0.988 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.494(lit.) |
| 인화점 | 155 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Light orange to Yellow |
| InChI | InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2 |
| InChIKey | WZCRDVTWUYLPTR-UHFFFAOYSA-N |
| SMILES | C1(=O)CCCCC=C1 |
| NIST | 2-Cyclohepten-1-one(1121-66-0) |
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 1 |
| 관세 코드 | 2914290090 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn |
| 기존화학 물질 | KE-09154 |
| 위험 등급 | Acute Tox. 4 Oral |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
A cycloheptenone derivative, a key intermediate for the synthesis of perhydroazulene terpenoids.
일반 설명
2-Cyclohepten-1-one is an α,β-enone and its regioselective reaction with allyl indium reagent in the presence of TMSCl has been reported. It reacts with Bu2Zn in the presence of catalytic amounts of Cu(OTf)2 and CH2-bridged azolium salts to give (S)-3-butylcycloheptanone.