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3-Methylfuran-2-Carboxylic Acid
CAS: 4412-96-8 | C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4412-96-8
Molecular Formula:
C6H6O3
Molecular Weight:
126.11099999999999 g/mol
Names and Synonyms:
3-Methylfuran-2-Carboxylic Acid
2-Furancarboxylic acid, 3-methyl-
2-Furoic acid, 3-methyl-
3-Methyl-2-furancarboxylic acid
Elsholtzic acid
3-Methyl-2-furoic acid
3-Methylfuran-2-carboxylic acid
NSC 508742
Identifiers:
SMILES:
Cc1ccoc1C(=O)O
InChI:
InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 50.44 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.28622 | RDKit |
| molecular_mass | 126.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1OC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=BNYIQEFWGSXIKQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 134 °C @ Solvent: Water None | Legacy Database |
| cas-name | 3-Methylfuran-2-carboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.40429999999999 | RDKit |
