Grundinformationen
- CAS
646-01-5- Standard-SMILES
CSCCC(=O)O- InChIKey
CAOMCZAIALVUPA-UHFFFAOYSA-N- Summenformel
- C4H8O2S
- Durchschnittliche Molmasse
- 120,17 g/mol
- Monoisotopische Masse
- 120,02450067
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- 3-(Methylthio)propanoic acid
- IUPAC
- 3-methylsulfanylpropanoic acid
- Lokaler Name
- 3-(Methylthio)propionsure
- Englischer Name
- 3-Methylthiopropionic acid
- Summenformel
- C4H8O2S
- Molmasse
- 120.17
Namen und Synonyme
3-(Methylthio)propionic acid646-01-53-methylthiopropionatePropanoic acid, 3-(methylthio)-3-(Methylthio)propanoic acidF523ALI47DCHEBI:1438DTXSID708623543-methylmercaptopropionateRefChem:495603DTXCID00811133211-460-9
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
646-01-5- PubChem CID
- 563
- DTXSID
DTXSID70862354
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 62,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 62,7
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Schmelzpunkt
- 16 °C · 16°C
- Siedepunkt
- 130 °C/15 · 130 °C/15 mmHg
- Dichte
- 1.16 · 1.16
- Brechungsindex
- 1.49 · 1.49
- Flammpunkt
- 104 °C · 104 °C
- storage temp.
- -20 °C · Store at -20°C
- pka
- 4.29 · 4.29±0.10(Predicted)
- Aggregatzustand
- powder to lump to clear liquid
- Farbe
- White or Colorless to Light yellow
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
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.
Gefahrenhinweise
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%)
Sicherheitsdaten
- ridadr
- 3265
- hs_code
- 29309090
- risk_code
- 34
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- II
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter100 Anbieter
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