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Methyl 3-Methyl-2-Furancarboxylate
CAS: 6141-57-7 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6141-57-7
Molecular Formula:
C7H8O3
Molecular Weight:
140.13799999999998 g/mol
Names and Synonyms:
Methyl 3-Methyl-2-Furancarboxylate
3-Methylfuran-2-carboxylic acid methyl ester
NSC 508754
Methyl 3-methylfuroate
Methyl 3-methyl-2-furoate
Methyl 3-methyl-2-furancarboxylate
2-Furoic acid, 3-methyl-, methyl ester
2-Furancarboxylic acid, 3-methyl-, methyl ester
Identifiers:
SMILES:
COC(=O)c1occc1C
InChI:
InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-boiling-point | 72-76 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C=1OC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AQQYRDKMXXSIMP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 36.5-37 °C None | Legacy Database |
| cas-name | Methyl 3-methyl-2-furancarboxylate None | Legacy Database |
| LogP | 1.37462 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 39.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.7845 | RDKit |
