Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,3-프로판디티올
1,3-프로판디티올 · 1,3-프로페인다이티올 · 1,3-PROPANEDITHIOL · propane-1,3-dithiol · PDT · FEMA 3588 · 1,3-dimercaptopropan · 1,3-Propanedimercaptan
식별자 및 물리적 특성
| CAS No. | 109-80-8 |
|---|---|
| 분자식 | C3H8S2 |
| 평균 분자량 | 108.23 g/mol |
| 단동위원소 질량 | 108.0067426 g/mol |
| SMILES | SCCCS |
| InChIKey | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| PubChem CID | 8013 |
| ChEBI | CHEBI:44864 |
| EC No. | 203-706-9 |
| DTXSID | DTXSID0059376 |
| 현지명 | 1,3-프로판디티올 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 2 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 5 |
| 형식 전하 | 0 |
| 복잡도 | 12 |
| 밀도 | 1.0722 at 68 °F (NTP, 1992) - Denser than waterwill sink1.077-1.078 (d20/4)1.078 g/mL at 25 °C (lit.) |
| 용해도 | less than 1 mg/mL at 70 °F (NTP, 1992)insoluble in watermiscible in fat(in ethanol) |
| 인화점 | 138 °F (NTP, 1992) |
| 끓는 점 | 336 °F at 760 mmHg (NTP, 1992)169.00 to 173.00 °C. @ 760.00 mm Hg169-173 °C105 °C (100 mm Hg)63 °C (15 mm Hg)169 °C (lit.) |
| 녹는점 | -110 °F (NTP, 1992)-79 °C-79 °C (lit.) |
| 증기압 | 16.3 mmHg at 28 °F22.8 mmHg at 77 °F34.6 mmHg at 108 °F (NTP, 1992)22.8 [mmHg]5 mm Hg ( 37.7 °C) |
| 굴절률 | 1.537-1.539n20/D 1.539(lit.) |
| Physical Description | 1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)Liquid with a disagreeable odor[Merck Index] Clear orange liquid[NTP] Clear colorless to pale yellow liquid[Acros Organics MSDS]liquid with odour of sulfur or meat |
| Kovats Retention Index | 92189895186114571448 |
| 증기 밀도 | >1 (vs air) |
| FEMA | 3588 | 1,3-PROPANEDITHIOL |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 9.86±0.10(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 맑은 연한 노란색 |
| 비중 | 1.078 |
| 냄새 | 프로필렌 글리콜 중 0.10%. 고기가 많은 유황 |
| 향취 유형 | 고기가 많은 |
| 생물학적 소스 | synthetic |
| 용해도 | 21°C에서 <0.1g/100mL |
| Merck | 14,7801 |
| JECFA Number | 535 |
| BRN | 1071197 |
| 안정성 | 안정적인. 산화제, 염기, 환원제, 알칼리 금속과 호환되지 않습니다. 서늘한 곳에 보관하세요. |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 |
| InChIKey | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| SMILES | SCCCS |
| LogP(분배 계수) | 1.70 |
| NIST | 1,3-Propanedithiol(109-80-8) |
| EPA | 1,3-Propanedithiol (109-80-8) |
화학적 성질
colourless to slightly yellow liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 7.1% (11 of 154) of reports.WarningH302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (83.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (83.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 154 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 11 of 154 reports by companies.There are 15 notifications provided by 143 of 154 reports by companies with hazard statement code(s).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. |
|---|---|
| 규제 정보 | Chemical: 1,3-PropanedithiolStatus: Active Update: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/198021,3-Propanedithiol: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound include skin, eye, mucous membrane and upper respiratory tract irritation.ACUTE/CHRONIC HAZARDS: This compound emits highly toxic fumes when heated to decomposition. It may cause skin, eye, mucous membrane and upper respiratory tract irritation. (NTP, 1992) |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] A skin, eye, mucous membrane, and upper respiratory tract irritant |
용도
출처
Reported found in cooked or boiled beef.
용도
1,3-Propanedithiol is used as a reagent in the preparation of thioketals and thioacetals. It acts as a flavoring agent. It is used as a precursor in the synthesis of cyclic dithioacetal (1,3-dithiane) derivatives of carbonyl compounds. It is involved in the preparation of diiron propanedithiolate hexacarbonyl by reacting reaction with triiron dodecacarbonyl. Further, it is used for the protection of aldehydes and ketones through their reversible formation of dithianes. In addition to this, it reacts with metal ions to form chelate rings.
일반 설명
Clear orange oil with a disagreeable odor.