Basic information
- CAS
6141-57-7- Standard SMILES
COC(=O)c1cc(C)co1- InChIKey
CGWWXLFGWHWBMY-UHFFFAOYSA-N- Molecular formula
- C7H8O3
- Average molar mass
- 140.14 g/mol
- Monoisotopic mass
- 140.04734411
Names & identifiers
- Preferred name
- Methyl 4-methylfuran-2-carboxylate
- IUPAC
- methyl 4-methylfuran-2-carboxylate
- English name
- Methyl 3-methyl-2-furoate
- Molecular formula
- C7H8O3
- Molecular weight
- 140.14
Names & synonyms
methyl 4-methylfuran-2-carboxylate59304-41-5SCHEMBL14372978DB-3239082-Furancarboxylic acid, 4-methyl-, methyl ester2-Furancarboxylicacid,4-methyl-,methylester(9CI)Methyl 3-Methylfuran-2-carboxylateNSC 508754Methyl 3-MethylfuroateMethyl 3-methyl-2-furoateMethyl3-methyl-2-furoate,98%Methyl 3-methyl-2-furoate 96%
Show more names
Methyl 3-Methyl-2-furancarboxylateMethyl3-Methyl-2-furancarboxylate>3-METHYLFURAN-2-CARBOXYLIC ACID METHYL ESTER3-Methyl-2-furancarboxylic acid methyl ester
Database identifiers
- CAS
6141-57-7- PubChem CID
- 80236
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Melting point
- 32 · 32-36 °C
- Boiling point
- 60 °C · 60 °C (1 mmHg)
- Density
- 1.1624 · 1.1624 (rough estimate)
- refractive index
- 1.485 · 1.4850 (estimate)
- Flash point
- 60 °C/1mm · 60°C/1mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystalline Low Melting Mass
- color
- White
- Water Solubility
- Insoluble in water.
- BRN
- 116835 · 116835
- InChI
- InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
- InChIKey
- AQQYRDKMXXSIMP-UHFFFAOYSA-N
- SMILES
- O1C=CC(C)=C1C(OC)=O
- LogP
- 1.51 · 1.510
- CAS DataBase Reference
- 6141 · 6141-57-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29321900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25-22
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesMethyl 3-methyl-2-furoate is an important raw material used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.It is a volatile substance in the unfermented apple pomace.
UsesMethyl 3-Methylfuroate is a volatile substance in the unfermented apple pomace.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers96 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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