3-Furancarboxylic acid, 2,5-dimethyl-, methyl ester
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Basic information
- CAS
6148-34-1- Standard SMILES
COC(=O)c1cc(C)oc1C- InChIKey
MNFOIGQBJZVPCS-UHFFFAOYSA-N- Molecular formula
- C8H10O3
- Average molar mass
- 154.16 g/mol
- Monoisotopic mass
- 154.06299418
Names & identifiers
- Preferred name
- 3-Furancarboxylic acid, 2,5-dimethyl-, methyl ester
- IUPAC
- methyl 2,5-dimethylfuran-3-carboxylate
- English name
- Methyl 2,5-dimethyl-3-furoate
- Molecular formula
- C8H10O3
- Molecular weight
- 154.16
Names & synonyms
3-Furancarboxylic acid, 2,5-dimethyl-, methyl esterRefChem:5021036148-34-1Methyl 2,5-dimethyl-3-furoateMethyl 2,5-dimethylfuran-3-carboxylateMethyl 2,5-dimethyl-3-furancarboxylateMFCD00010303SCHEMBL3179093DTXSID202104422,5-dimethylfuran-3-carboxylic acid methyl esterAKOS000120253Methyl2,5-dimethylfuran-3-carboxylate
Show more names
2,5-Dimethyl-3-furancarboxylic acid methyl ester
BS-29116SY303283Methyl 2,5-dimethylfuran-3-carboxylic acidZ19023124EINECS 228-155-13-Furoic acid, 2,5-dimethyl-, methyl esterA899823MLS004257376
Database identifiers
- CAS
6148-34-1- PubChem CID
- 80248
- DTXSID
DTXSID20210442- EC Number
- 228-155-1
- Nikkaji
- J100.170A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Boiling point
- 198 °C · 198 °C(lit.)
- Density
- 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.475(lit.)
- Flash point
- 177 °F · 177 °F
- storage temp.
- Store at room temperature
- Appearance
- Colorless to light yellow Liquid
- BRN
- 116271 · 116271
- InChI
- 1S/C8H10O3/c1-5-4-7(6(2)11-5)8(9)10-3/h4H,1-3H3
- InChIKey
- MNFOIGQBJZVPCS-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(C)oc1C
- LogP
- 2.19 · 2.190 (est)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 3-Furancarboxylic acid, 2,5-dimethyl-, methyl ester
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2932190090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 2,5-dimethyl-3-furoate is a reactant used in the new furan annulation via palladium-catalyzed reaction of 2-alkynyl carbonates or 2-(1-alkynyl)oxiranes with β-keto esters.
Upstream & downstream products
Downstream products
Related reactions
10 records
Compound notes
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