디메틸-2.4-헥사디엔
2,5-다이메틸-2,4-헥사다이엔 · 디메틸-2.4-헥사디엔 · 2,5-Dimethylhexa-2,4-diene · Biisocrotyl · 2,4-Hexadiene, 2,5-dimethyl- · NSC 10812 · DIISOCROTYL · Biisobutenyl
식별자 및 물리적 특성
| CAS No. | 764-13-6 |
|---|---|
| 분자식 | C8H14 |
| 평균 분자량 | 110.2 g/mol |
| 단동위원소 질량 | 110.10955045 g/mol |
| SMILES | CC(C)=CC=C(C)C |
| InChIKey | DZPCYXCBXGQBRN-UHFFFAOYSA-N |
| PubChem CID | 12992 |
| ChEBI | CHEBI:88821 |
| EC No. | 212-115-5 |
| DTXSID | DTXSID3022116 |
| 현지명 | 디메틸-2.4-헥사디엔 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 92 |
| 물질 분류 | Other Classes -> Aliphatics, Unsaturated |
| SpringerMaterials Properties | Density |
| 증기압 | 17.6 [mmHg]26.9 mm Hg ( 37.7 °C) |
| Physical Description | Liquidmp = 12-14 deg C[Alfa Aesar MSDS] |
| 녹는점 | 12 °C |
| 끓는 점 | 132134°C |
| 밀도 | 0.773 g/mL at 25 °C(lit.) |
| 증기 밀도 | 3.8 (vs air) |
| 굴절률 | n20/D 1.476(lit.) |
| 인화점 | 85 °F |
| 저장 조건 | Flammables area |
| 용해도 | 클로로포름, 에틸아세테이트에 용해됨 |
| 물리적 상태 | 기름 |
| 색상 | 투명 무색 |
| BRN | 1733342 |
| 헨리 상수 | 2.1×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| InChI | 1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 |
| InChIKey | DZPCYXCBXGQBRN-UHFFFAOYSA-N |
| SMILES | C\C(C)=C/C=C(\C)C |
| LogP(분배 계수) | 3.500 |
| NIST | 2,4-Hexadiene, 2,5-dimethyl-(764-13-6) |
| EPA | 2,4-Hexadiene, 2,5-dimethyl- (764-13-6) |
화학적 성질
clear colourless liquid
안전 및 규제
| GHS 분류 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 유해성 요약 | A skin and strong eye irritant[Alfa Aesar MSDS] See 1,4-Hexadiene. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquids - Category 3 |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3295 3/PG 3 |
| 관세 코드 | 29012900 |
| 위험 문구(R) | 10-36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 16-26-36-36/37/39 |
| 포장분류 | III |
| 위험 등급 | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | KE-11455 |
| 자연 발화 온도 | 559 °F |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
2,5-dimethyl-2,4-hexadiene is a volatile alkyl compound present in tobacco smoke. It is used as a potential biomarker in breath for prediction of lung cancer.
일반 설명
2,5-Dimethyl-2,4-hexadiene is an electron-rich alkene. It induces photodechlorination of 9,10-dichloroanthracene and its mechanism has been investigated. Asymmetric cyclopropanation of 2,5-dimethyl-2,4-hexadiene with tert-butyl diazoacetate catalyzed by the new copper-bisoxazoline complex has been reported. 2,5-Dimethyl-2,4-hexadiene has been investigated as a singlet oxygen acceptor in various solvents. Mechanism of addition reaction of aromatic and aliphatic thiols with 2,5-dimethyl-2,4-hexadiene has been investigated.