Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-(Methylthio)propanoic acid
3-(METHYLTHIO)PROPANOIC ACID · Propanoic acid, 3-(methylthio)- · RARECHEM AL BE 0161 · 4-Thiapentanoic acid · 3-METHYLTHIO PROPIONATE · 3-METHYTHIOPROPIONIC ACID · 3-(methylthio)propionicaci · 3-Methylthiopropionic acid
식별자 및 물리적 특성
| CAS No. | 646-01-5 |
|---|---|
| 분자식 | C4H8O2S |
| 평균 분자량 | 120.17 g/mol |
| 단동위원소 질량 | 120.02450067 g/mol |
| SMILES | CSCCC(=O)O |
| InChIKey | CAOMCZAIALVUPA-UHFFFAOYSA-N |
| PubChem CID | 563 |
| ChEMBL | CHEMBL116212 |
| ChEBI | CHEBI:1438 |
| EC No. | 211-460-9 |
| DTXSID | DTXSID70862354 |
화학 및 물리적 성질
| XLogP | 0.4 |
|---|---|
| 극성 표면적 | 62.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 62.7 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Thia fatty acids [FA0113] |
| 향미제 | EU Flavoring substances |
| 끓는 점 | 244.00 to 247.00 °C. @ 760.00 mm Hg130 °C/15 mmHg |
| Physical Description | Solid |
| 녹는점 | 16°C |
| 밀도 | 1.16 |
| 굴절률 | 1.49 |
| 인화점 | 104 °C |
| 저장 조건 | Store at -20°C |
| pKa(산도 계수) | 4.29±0.10(Predicted) |
| 물리적 상태 | powder to lump to clear liquid |
| 색상 | White or Colorless to Light yellow |
| 냄새 | 달콤한 유황 |
| 용해도 | Water : 25 mg/mL (208.04 mM) |
| BRN | 1743054 |
| InChI | InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) |
| InChIKey | CAOMCZAIALVUPA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCSC |
| LogP(분배 계수) | 0.458 (est) |
화학적 성질
Colorless liquid
안전 및 규제
| GHS 분류 | DangerH290 (14.3%): May be corrosive to metals [Warning Corrosive to Metals]P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Propanoic acid, 3-(methylthio)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Propanoic acid, 3-(methylthio)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Met. Corr. 1 (14.3%) |
| 운송 번호(UN) | 3265 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 34 |
| 안전 문구(S) | 26-36/37/39 |
| 포장분류 | II |
| 위험 등급 | 8 |