Basic information
- CAS
646-01-5- Standard SMILES
CSCCC(=O)O- InChIKey
CAOMCZAIALVUPA-UHFFFAOYSA-N- Molecular formula
- C4H8O2S
- Average molar mass
- 120.17 g/mol
- Monoisotopic mass
- 120.02450067
Overview
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.
Names & identifiers
- Preferred name
- 3-(Methylthio)propanoic acid
- IUPAC
- 3-methylsulfanylpropanoic acid
- English name
- 3-Methylthiopropionic acid
- Molecular formula
- C4H8O2S
- Molecular weight
- 120.17
Names & synonyms
3-(Methylthio)propionic acid646-01-53-methylthiopropionatePropanoic acid, 3-(methylthio)-3-(Methylthio)propanoic acidF523ALI47DCHEBI:1438DTXSID708623543-methylmercaptopropionateRefChem:495603DTXCID00811133211-460-9
Show more names
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
Database identifiers
- CAS
646-01-5- PubChem CID
- 563
- DTXSID
DTXSID70862354- ChEMBL
CHEMBL116212
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 62.7
Experimental & physicochemical properties
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
Physicochemical properties
- Melting point
- 16 °C · 16°C
- Boiling point
- 130 °C/15 · 130 °C/15 mmHg
- Density
- 1.16 · 1.16
- refractive index
- 1.49 · 1.49
- FLAVIS Number
- 12.183 · 12.183 | 3-(Methylthio)propionic acid
- Flash point
- 104 °C · 104 °C
- storage temp.
- -20 °C · Store at -20°C
- pka
- 4.29 · 4.29±0.10(Predicted)
- form
- powder to lump to clear liquid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Safety data
- ridadr
- 3265
- hs_code
- 29309090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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16650615803 · [email protected]
Related reactions
11 records
Compound notes
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