Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,5-디메틸-3-헥신-2,5-디올
2,5-디메틸-3-헥신-2,5-디올 · 2,5-디하이드록시-2,5-디메틸-3-헥신 · HD-M · 2,5-dimethylhex-3-yne-2,5-diol · 3-Hexyne-2,5-diol, 2,5-dimethyl- · DIMETHYL HEXYNEDIOL · d43 · D 43
식별자 및 물리적 특성
| CAS No. | 142-30-3 |
|---|---|
| 분자식 | C8H14O2 |
| 평균 분자량 | 142.2 g/mol |
| 단동위원소 질량 | 142.09937969 g/mol |
| SMILES | CC(C)(O)C#CC(C)(C)O |
| InChIKey | IHJUECRFYCQBMW-UHFFFAOYSA-N |
| PubChem CID | 8883 |
| ChEMBL | CHEMBL3188902 |
| EC No. | 205-533-4 |
| DTXSID | DTXSID2027096 |
| 현지명 | 2,5-디메틸-3-헥신-2,5-디올 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 160 |
| 물질 분류 | Other Classes -> Other Organic Compounds |
| 밀도 | 0.949 @ 20 °C/20 °C0,949 g/cm3 |
| Color/Form | WHITE CRYSTALS |
| 용해도 | SOL IN WATERVERY SOL IN ALCOHOL, ETHER, ACETONEVERY SOL IN BENZENESOL IN CHLOROFORMSLIGHTLY SOL IN CARBON TETRACHLORIDE, NAPHTHAVERY SOL IN ETHYL ACETATE240g/L |
| 끓는 점 | 205 °C @ 759 MM HG121-123 °C/7 mmHg (lit.) |
| 녹는점 | 95 °C90-94 °C (lit.) |
| 증기압 | 0.00981 [mmHg]0.025 hPa (40.3 °C) |
| Physical Description | Large CrystalsWhite solid[HSDB] Tan or off-white crystalline solid[MSDSonline] |
| 굴절률 | 1.4179 (estimate) |
| 인화점 | 102°C |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 12.91±0.29(Predicted) |
| 물리적 상태 | 결정질 플레이크 또는 분말 |
| 색상 | 흰색에서 밝은 노란색 |
| 용해도 | 240g/L(20℃) |
| BRN | 969835 |
| InChI | 1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3 |
| InChIKey | IHJUECRFYCQBMW-UHFFFAOYSA-N |
| SMILES | CC(C)(O)C#CC(C)(C)O |
| LogP(분배 계수) | 0.81 at 25℃ |
| NIST | 3-Hexyne-2,5-diol, 2,5-dimethyl-(142-30-3) |
| EPA | 3-Hexyne-2,5-diol, 2,5-dimethyl- (142-30-3) |
화학적 성질
white to light yellow crystalline flakes or powder
안전 및 규제
| GHS 분류 | DangerH317 (39.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 175 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 3-Hexyne-2,5-diol, 2,5-dimethyl-3-Hexyne-2,5-diol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Hexyne-2,5-diol, 2,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)SP - indicates a substance that is identified in a proposed Significant New Use Rule.Status: Cease Manufacture Update: 05-08-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/116082,5-Dimethyl-3-hexyne-2,5-diol: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | An irritantMay cause skin sensitization[MSDSonline - Alfa Aesar] |
| Hazard Classes and Categories | Skin Sens. 1 (39.4%) |
| 유해 작용 | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MR0176000 |
| 관세 코드 | 29053980 |
| 위험 문구(R) | 42/43 |
| 위험 표시 | Xn |
| 안전 문구(S) | 7-36-24/25 |
| 기존화학 물질 | KE-11489 |
| 위험 등급 | Eye Irrit. 2 |
용도
개요
2,5-Dimethyl-3-hexyne-2,5-diol is a white to yellowish powder or agglomerated alkyne compound commonly used in the manufacture of chemical products and preparations. It is used as a chemical intermediate in spices and peroxide catalysts, and as a drawing lubricant, defoamer, and coupling agent in resin coatings. In addition, it can also be applied as surfactant component and electroplating auxiliary.