기본 정보
- 표준 SMILES
CSCCC(O)C(=O)O- InChIKey
ONFOSYPQQXJWGS-UHFFFAOYSA-N- 분자식
- C5H10O3S
- 평균 분자량
- 150.2 g/mol
- 단동위원소 질량
- 150.03506518
개요
2-hydroxy-4-(methylthio)-butanoic acid is a light brown liquid. (USCG, 1999)
이름 및 식별자
- 우선 이름
- alpha-Hydroxy-gamma-methylmercaptobutyric acid
- IUPAC
- 2-hydroxy-4-methylsulfanylbutanoic acid
- 현지명
- 2-하이드록시-4-(메틸싸이오)뷰탄산
- 영어명
- 2-Hydroxy-4-(methylthio)butyric acid
- 분자식
- C5H10O3S
- 분자량
- 150.2
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
120-91-2、583-91-5- PubChem CID
- 11427
- DTXSID
DTXSID50862236- ChEMBL
CHEMBL2104213- ChEBI
CHEBI:137228- UNII
- Z94465H1Y7
- EC Number
- 209-523-0
- Nikkaji
- J21.888J
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 82.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 94.2
실험 및 물리화학적 성질
Physical Description
2-hydroxy-4-(methylthio)-butanoic acid is a light brown liquid. (USCG, 1999)
Light brown liquid; [CAMEO] Light brown to brown liquid with an odor of sulfur; [MSDSonline]
Solid
물리화학적 성질
- 끓는 점
- 74 °C · 74°C
- 밀도
- 1.277 · 1.277±0.06 g/cm3 | Condition: Temp: 20 °C Press: 760 Torr
- 굴절률
- 1.5151 · 1.5151 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 0 · Soluble in DMSO:0.0(Max Conc. mg/mL);0.0(Max Conc. mM)
- 산도 계수 (pKa)
- 3.67 · 3.67±0.10(Predicted)
- 물리적 상태
- Liquid (Density: 1.22 g/cm3)
- 색상
- Light yellow to brown
- Merck
- 14 · 14,5976
- InChI
- InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
- InChIKey
- ONFOSYPQQXJWGS-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(O)CCSC
- EPA
- 2 · 2-Hydroxy-4-(methylthio) butanoic acid (583-91-5)
안전 및 규제
GHS 분류
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Danger
유해성 정보
Regulatory Information
Regulation (EC) No 1831/2003 (amended)
2-Hydroxy-4-(methylthio)butanoic acid: 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.
Reactivity Profile
An organosulfide, alcohol, and organic acid. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt.
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute toxicity (Oral) - Category 5
안전 및 보호
안전 데이터
- tsca
- TSCA listed
- rtecs
- ET4731500
- 독성
- LD50 oral in rat: 3478mg/kg
- HS 번호
- 2930.90.4600
- risk_code
- 23/24/25
- safety_code
- 26-36/37/39-45
- 기존화학 물질
- KE-20702
- 유해 물질 데이터
- 583-91-5(Hazardous Substances Data)
화학 및 산업
약리 정보
Mechanism of Action
METHIONINE PRECURSORS & METHIONINE ANALOGS WERE TESTED FOR THEIR ABILITY TO REPLACE OR TO ANTAGONIZE L-METHIONINE IN THE GROWTH OF PHYSARUM POLYCEPHALUM. 2-HYDROXY-4-(METHYLTHIO)BUTANOIC ACID SUPPORTED GROWTH, WHEN SUBSTITUTED FOR L-METHIONINE.
Metabolism/Metabolites
CHICK LIVER HOMOGENATES CATALYZED THE OXIDATION OF 2-HYDROXY-4-(METHYLTHIO)BUTANOIC ACID TO KETOMETHIONINE & BOTH CHICK LIVER SUPERNATANTS & RAT LIVER SUPERNATANTS CONVERTED KETOMETHIONINE TO THE HYDROXY DERIVATIVE OR TO METHIONINE.
IN RAT TISSUE, BOTH FLAVINE COENZYME & GLUTAMINE ARE REQUIRED FOR THE CONVERSION OF 2-HYDROXY-4-METHYLTHIOBUTYRIC ACID INTO METHIONINE. PER GRAM OF TISSUE, THE KIDNEY POSSESSES GREATER CONVERSION ACTIVITY THAN THE LIVER, BRAIN, SMALL INTESTINE, & MUSCLE, ALTHOUGH ON A TOTAL ORGAN BASIS THE LIVER IS THE MOST IMPORTANT. MOST OF THE CONVERSION ACTIVITY IS LOCATED IN THE SUPERNATANT FRACTION OF THE LIVER.
용도 및 제조
Uses
Methionine hydroxy analog is used as a livestock dietary supplement; [Merck Index]
Farming (Pesticides) [Category: Industry]
CALCIUM SALT IN POULTRY FEED
응용 분야
용도Methionine hydroxy analogue
일반 설명Light brown liquid.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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