기본 정보
- CAS
646-01-5- 표준 SMILES
CSCCC(=O)O- InChIKey
CAOMCZAIALVUPA-UHFFFAOYSA-N- 분자식
- C4H8O2S
- 평균 분자량
- 120.17 g/mol
- 단동위원소 질량
- 120.02450067
개요
3-(methylthio)propionic acid is a thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis. It has a role as a phytotoxin. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(methylthio)propionate.
이름 및 식별자
- 우선 이름
- 3-(Methylthio)propanoic acid
- IUPAC
- 3-methylsulfanylpropanoic acid
- 영어명
- 3-Methylthiopropionic acid
- 분자식
- C4H8O2S
- 분자량
- 120.17
이름 및 동의어
3-(Methylthio)propionic acid646-01-53-methylthiopropionatePropanoic acid, 3-(methylthio)-3-(Methylthio)propanoic acidF523ALI47DCHEBI:1438DTXSID708623543-methylmercaptopropionateRefChem:495603DTXCID00811133211-460-9
이름 더 보기
RARECHEM AL BE 01613-METHYLTHIO PROPIONATE3-METHYTHIOPROPIONIC ACID3-(methylthio)propionicaci3-Methylthiopropionic acid3-(methy1thio)propionic acidSugannose Sodium Impurity 59
3-(Methylsulfanyl)propanoic acid4-Thiapentanoic acid3-methylsulfanylpropanoic acidMFCD000596353-methylsulfanylpropionic acidPropanoic acid 3-(methylthio)-Propionic acid, 3-(methylthio)-3-methylthiopropanoic acid
데이터베이스 식별자
- CAS
646-01-5- PubChem CID
- 563
- DTXSID
DTXSID70862354- ChEMBL
CHEMBL116212- ChEBI
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 62.6 Ų
- 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
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Thia fatty acids [FA0113]
Flavoring AgentsEU Flavoring substances
Boiling Point244.00 to 247.00 °C. @ 760.00 mm Hg
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 16 °C · 16°C
- 끓는 점
- 130 °C/15 · 130 °C/15 mmHg
- 밀도
- 1.16 · 1.16
- 굴절률
- 1.49 · 1.49
- 인화점
- 104 °C · 104 °C
- 저장 조건
- -20 °C · Store at -20°C
- 산도 계수 (pKa)
- 4.29 · 4.29±0.10(Predicted)
- 물리적 상태
- powder to lump to clear liquid
- 색상
- White or Colorless to Light yellow
- 냄새
- 달콤한 유황
- 수용성
- 25 mg/mL · Water : 25 mg/mL (208.04 mM)
- BRN
- 1743054 · 1743054
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H290 (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.
유해성 정보
Regulatory Information
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.
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesMet. Corr. 1 (14.3%)
안전 데이터
- ridadr
- 3265
- HS 번호
- 29309090
- risk_code
- 34
- safety_code
- 26-36/37/39
- 포장분류
- II
- 위험 등급
- 8
화학 및 산업
약리 정보
Cellular LocationsExtracellular
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
三门峡奥科化工有限公司0398-3711988 13525866741 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
河南赢创生物科技有限公司
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