Back to Search
Molecule
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
Identifiers
CAS Registry Number
6141-58-8
SMILES
COC(=O)c1ccoc1C
InChI Key
UVRRIABXNIGUJZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3
Names and Synonyms
- 3-Furancarboxylic Acid, 2-Methyl-, Methyl Ester Systematic Name
- 3-Furancarboxylic acid, 2-methyl-, methyl ester Synonym
- 3-Furoic acid, 2-methyl-, methyl ester Synonym
- Methyl 2-methylfuran-3-carboxylate Synonym
- Methyl 2-methyl-3-furoate Synonym
- 2-Methylfuran-3-carboxylic acid methyl ester Synonym
- 2-Methyl-3-furoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.138 g/mol | RDKit | |
| 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 |
| 1.3746 | RDKit | |
| Molar Refractivity | 34.784499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 140.047344116 g/mol | RDKit |
| Boiling Point | 75 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
