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Molecule
Methyl 5-Methyl-2-Furancarboxylate
CAS: 2527-96-0 · C7H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2527-96-0
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
2527-96-0
SMILES
COC(=O)c1ccc(C)o1
InChI Key
XBYZJUMTKHUJIY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-5-3-4-6(10-5)7(8)9-2/h3-4H,1-2H3
Names and Synonyms
- Methyl 5-Methyl-2-Furancarboxylate Common Name
- 2-Furancarboxylic acid, 5-methyl-, methyl ester Synonym
- 2-Furoic acid, 5-methyl-, methyl ester Synonym
- Methyl 5-methyl-2-furancarboxylate Synonym
- Methyl 5-methyl-2-furoate Synonym
- 5-Methyl-2-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=1OC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-5-3-4-6(10-5)7(8)9-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBYZJUMTKHUJIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 5-methyl-2-furancarboxylate | 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 |
| 35.53 Ų | chempirical lib | |
| 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 |
| 0.29 | chempirical lib | |
| Exact Mass | 140.047344116 g/mol | RDKit |
| Boiling Point | 205 °C @ 760 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
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MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
