Grundinformationen
- CAS
13532-18-8- Standard-SMILES
COC(=O)CCSC- InChIKey
DMMJVMYCBULSIS-UHFFFAOYSA-N- Summenformel
- C5H10O2S
- Durchschnittliche Molmasse
- 134,2 g/mol
- Monoisotopische Masse
- 134,04015073
Überblick
Methyl 3-(methylthio)propanoate is a carboxylic ester.
Namen und Bezeichner
- Bevorzugter Name
- Methyl 3-methylthiopropionate
- IUPAC
- methyl 3-methylsulfanylpropanoate
- Lokaler Name
- Methyl-3-(methylthio)propionat
- Englischer Name
- Methyl 3-methylthiopropionate
- Summenformel
- C5H10O2S
- Molmasse
- 134.2
Namen und Synonyme
Methyl 3-(methylthio)propionate13532-18-8Methyl 3-methylthiopropionatePropanoic acid, 3-(methylthio)-, methyl esterMethyl beta-methiopropionateMethyl-3-(methylthio)propionatePropionic acid, 3-(methylthio)-, methyl esterFEMA No. 2720Methyl beta-methylthiopropionateMethyl beta-methylmercaptopropionateNSC 76415EINECS 236-883-6
Weitere Namen anzeigen
FEMA 2720METHYL-BETA-METHYLTHIOPROPIONATEMethyl pineappieRARECHEM AL BF 0161O-methyl butanethioateMethyl 4-thiapentanoate3-Methylbutanethioic S-acidMethyl methylthiopropanoate
METHYL (METHYLTHIO)PROPIONATENSC-7641528913SS9T9AI3-36712DTXSID0047402methyl-3-(methylthio) propionateMETHYL-3-METHYLTHIOPROPIONATEMETHYL-3-METHYLTHIOPROPIONATE [FCC]
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,7
- Polarare Oberfläche (TPSA)
- 51,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 72,8
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesDielectric constant
FragrancesFragrance Ingredient (Methyl 3-methylthiopropionate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.069-1.078
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very slightly soluble in water, soluble in alcohol
(in ethanol)
Boiling Point
74.00 to 75.00 °C. @ 13.00 mm Hg
74-75 °C (13 mm Hg)
Refractive Index1.462-1.468
Physical Description
Liquid
colourless to pale yellow liquid with onion-like odour
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 155) of reports.
Warning
H302 (96.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 155 reports by companies from 8 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Propanoic acid, 3-(methylthio)-, methyl ester
Regulation (EC) No 1831/2003 (amended)
Propanoic acid, 3-(methylthio)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-(methylthio)-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Propanoic acid, 3-(methylthio)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (96.8%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29309070
- safety_code
- 23-24/25
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
U.S. Production2020: 14 lb
Consumer UsesFragrance
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 3-(methylthio)-, methyl ester: ACTIVE
Anwendungen
BeschreibungMethyl 3-methylthiopropionate has an extremely powerful, penetrating, sweet odor. It is onion-like at high concentrations with a sweet pineapple flavor at high dilutions. Obtained in 84% yields by reacting CH2 = CH — CO — OCH3 with CH3SH; the corresponding acid also has been synthesized.
OccurrenceReported found in pineapple fruit, white wine, melon and naranjilla fruit.
VerwendenMethyl 3-(methylthio)propionate was used to prepare 3-methiolpropionate(MMPA) to study the demethylation of Dimethylsulfoniopropionate and MMPA to 3-mercaptopropionate by aerobic marine bacterium. Methyl 3-(methylthio)propionate was used to prepare 3-(Methylthio)propionic acid to examine the methionine catabolism by Lactococci by 13C Nuclear Magnetic Resonance and Gas Chromatography.
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