Methyl 2-thiofuroate
Basic information
- CAS
13679-61-3- Standard SMILES
CSC(=O)c1ccco1- InChIKey
ISKUAGFDTRLBHG-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.0088506
Overview
Methyl 2-thiofuroate is a furoic acid.
Names & identifiers
- Preferred name
- Methyl 2-thiofuroate
- IUPAC
- S-methyl furan-2-carbothioate
- English name
- Methyl 2-thiofuroate
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
Methyl 2-thiofuroate13679-61-3Methyl thiofuroateS-Methyl 2-furancarbothioateS-Methyl thiofuroateMethylthiol furoate2-Furancarbothioic acid, S-methyl ester2-Furoic acid, thio-, S-methyl esterMethyl thio-2-furoateS-Methyl thio-2-furoateFEMA No. 3311EINECS 237-177-0
Show more names
FEMA 3311CL057Mehtyl 2-thiolfuroateMethyl 2-thiolfuroateS-METHYL 2-THIOFUROATE
9H9BCF87R7METHYL 2-THIOFUROATE [FHFI]DTXSID3065582furan-2-yl(methylsulfanyl)methanoneRefChem:814614DTXCID7034383237-177-0S-methyl furan-2-carbothioate
Database identifiers
- CAS
13679-61-3- PubChem CID
- 61662
- DTXSID
DTXSID3065582- ChEBI
CHEBI:173597- UNII
- 9H9BCF87R7
- EC Number
- 237-177-0
- Nikkaji
- J101.273H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.230-1.241
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water,soluble in organic solvents
Miscible at room temperature (in ethanol)
Boiling Point
63.00 °C. @ 2.00 mm Hg
92-93 °C (11mmHg); 62-63 °C (2 mmHg)
Refractive Index1.567-1.573
Physical DescriptionClear liquid; fried,cooked onion aroma
Physicochemical properties
- Boiling point
- 63 °C2 · 63 °C2 mm Hg(lit.)
- Density
- 1.236 g/mL · 1.236 g/mL at 25 °C(lit.)
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
This chemical does not meet GHS hazard criteria for 10.3% (149 of 1447) of reports.
Warning
H302 (89.7%): 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 1447 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Furancarbothioic acid, S-methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furancarbothioic acid, S-methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (89.7%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29321900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H312-H315-H319-H332-H335
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Furancarbothioic acid, S-methyl ester: ACTIVE
Applications
DescriptionMethyl 2-thiofuroate has a fried, cooked onion odor.
OccurrenceReported found in coffee and dairy product
UsesMethyl 2-thiofuroate is used as a food flavoring.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Methyl 2-thiofuroate is a furoic acid.
Suppliers
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Related reactions
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Compound notes
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