Grundinformationen
- Standard-SMILES
CSCCC(O)C(=O)O- InChIKey
ONFOSYPQQXJWGS-UHFFFAOYSA-N- Summenformel
- C5H10O3S
- Durchschnittliche Molmasse
- 150,2 g/mol
- Monoisotopische Masse
- 150,03506518
Überblick
2-hydroxy-4-(methylthio)-butanoic acid is a light brown liquid. (USCG, 1999)
Namen und Bezeichner
- Bevorzugter Name
- alpha-Hydroxy-gamma-methylmercaptobutyric acid
- IUPAC
- 2-hydroxy-4-methylsulfanylbutanoic acid
- Lokaler Name
- 2-Hydroxy-4-(methylthio)buttersure
- Englischer Name
- 2-Hydroxy-4-(methylthio)butyric acid
- Summenformel
- C5H10O3S
- Molmasse
- 150.2
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,2
- Polarare Oberfläche (TPSA)
- 82,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 94,2
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Siedepunkt
- 74 °C · 74°C
- Dichte
- 1.277 · 1.277±0.06 g/cm3 | Condition: Temp: 20 °C Press: 760 Torr
- Brechungsindex
- 1.5151 · 1.5151 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- 0 · Soluble in DMSO:0.0(Max Conc. mg/mL);0.0(Max Conc. mM)
- pka
- 3.67 · 3.67±0.10(Predicted)
- Aggregatzustand
- Liquid (Density: 1.22 g/cm3)
- Farbe
- 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
- CAS Datenbank
- 583 · 583-91-5(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Hydroxy-4-(methylthio) butanoic acid (583-91-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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
Gefahrenhinweise
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
Sicherheit und Schutzausrüstung
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 2930.90.4600
- RTECS-Nr.
- ET4731500
- risk_code
- 23/24/25
- Toxizität
- LD50 oral in rat: 3478mg/kg
- safety_code
- 26-36/37/39-45
- Giftige Stoffe Daten
- 583-91-5(Hazardous Substances Data)
Chemie und Industrie
Pharmakologische Informationen
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.
Verwendung und Herstellung
Uses
Methionine hydroxy analog is used as a livestock dietary supplement; [Merck Index]
Farming (Pesticides) [Category: Industry]
CALCIUM SALT IN POULTRY FEED
Anwendungen
VerwendenMethionine hydroxy analogue
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