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3-Furancarboxylic Acid, 2-Methyl-, Methyl Ester
CAS: 6141-58-8 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6141-58-8
Molecular Formula:
C7H8O3
Molecular Mass:
140.14 g/mol
Names and Synonyms:
3-Furancarboxylic Acid, 2-Methyl-, Methyl Ester
3-Furancarboxylic acid, 2-methyl-, methyl ester
3-Furoic acid, 2-methyl-, methyl ester
Methyl 2-methylfuran-3-carboxylate
Methyl 2-methyl-3-furoate
2-Methylfuran-3-carboxylic acid methyl ester
2-Methyl-3-furoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccoc1C
InChI:
InChI=1S/C7H8O3/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3
Key Properties
Boiling Point
75 °C @ Press: 20 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.047344116 g/mol | RDKit | |
| Boiling Point | 75 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=COC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UVRRIABXNIGUJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Furancarboxylic acid, 2-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 1.37462 | RDKit |
| Molar Refractivity | 34.784499999999994 | RDKit |
