Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
부텐(2-)-1,4-디올
2-부텐-1,4-디올 · 부텐(2-)-1,4-디올 · 부트-2-엔-1,4-디올 · 1,4-다이하이드록시-2-뷰텐 · 1,4-Butendiol · but-2-ene-1,4-diol · Butenediol · butene-1,4-diol
식별자 및 물리적 특성
| CAS No. | 110-64-5 |
|---|---|
| 분자식 | C4H8O2 |
| 평균 분자량 | 88.11 g/mol |
| 단동위원소 질량 | 88.0524295 g/mol |
| SMILES | OCC=CCO |
| InChIKey | ORTVZLZNOYNASJ-UHFFFAOYSA-N |
| PubChem CID | 8065 |
| EC No. | 203-787-0 |
| DTXSID | DTXSID9026849 |
| 현지명 | 부텐(2-)-1,4-디올 |
화학 및 물리적 성질
| XLogP | -0.8 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 34.8 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Chemical shift |
| 냄새 | ODORLESS |
| 밀도 | 1.067-1.0741.07 @25 °C1.07 g/mL at 25 °C(lit.) |
| Color/Form | ALMOST COLORLESS LIQUID |
| 용해도 | VERY SOL IN WATER, ETHYL ALCOHOL, ACETONESPARINGLY SOL IN BENZENE클로로포름(에 용해됨), DMSO(약간 용해됨) |
| 인화점 | 128 °C128 °C (263 °F) OC>230 °F |
| 끓는 점 | 141-149 °C AT 20 MM HG234 °C @760 [mm Hg]235 °C(lit.) |
| 녹는점 | 7 °C (45 °F)4-10 °C(lit.) |
| 증기 밀도 | 3.0 (AIR= 1) |
| 증기압 | 0.04 [mmHg]0.0462 [mm Hg] @25 °C |
| 굴절률 | INDEX OF REFRACTION: 1.476-1.478 AT 25 °C/Dn20/D 1.479 |
| 저장 조건 | Storage temp. 2-8°C |
| 물리적 상태 | 기름 |
| pKa(산도 계수) | 14.17±0.10(Predicted) |
| 색상 | 노란색 |
| 헨리 상수 | 3.4×102 mol/(m3Pa) at 25℃, Altschuh et al. (1999) |
| InChI | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2 |
| InChIKey | ORTVZLZNOYNASJ-UHFFFAOYSA-N |
| SMILES | C(O)C=CCO |
| NIST | 2-Butene-1,4-diol(110-64-5) |
| EPA | 2-Butene-1,4-diol (110-64-5) |
화학적 성질
Colorless to light yellow liquid
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: 2-Butene-1,4-diol2-Butene-1,4-diol: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Emergency treatment: irritants[HSDB] Causes convulsions in lethal-dose studies of rats (intraperitoneal)[RTECS] An irritant[MSDSonline] |
| NFPA Hazard Classification | 1 - Materials that, under emergency conditions, can cause significant irritation.1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Self-reactive substances and mixtures - Type G |
| 소화 절차 | WATER OR FOAM MAY CAUSE FROTHING. "ALCOHOL" FOAM. |
| Protective Action Criteria (PAC) | 3.8 [mg/m3]41 [mg/m3]250 [mg/m3] |
| 유해 작용 | Neurotoxin - Other CNS neurotoxin |
| Human Toxicity Excerpts | PRIMARY SKIN IRRITANT. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | EM4970000 |
용도
개요
2-Buten-1,4-diol is a palladium-containing compound that forms cross-links by reacting with an oxygen nucleophile. It reacts with nitrogen nucleophiles in the presence of hydrochloric acid to provide gamma-aminobutyric acid. This reaction mechanism is analogous to the way in which amines react with carboxylic acids to form amides. cis,trans-2-Buten-1,4-diol can be found in kinetic studies and its nmr spectra have been studied extensively.
용도
It is used to make agricultural chemicalsand the pesticide endosulfan; and as anintermediate for making vitamin B.