3-Furancarboxylic acid, 2,5-dimethyl-, methyl ester

HCID 80248CAS 6148-34-1

Substructure search Find similar structures

Basic information

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 properties

XLogP: 1.6
Topological polar surface area: 39.4 Å²
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
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
HS Code: 2932190090 · 2932190090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

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.