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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 Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
4412-96-8
SMILES
Cc1ccoc1C(=O)O
InChI Key
BNYIQEFWGSXIKQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
Names and Synonyms
- 3-Methylfuran-2-Carboxylic Acid Synonym
- 2-Furancarboxylic acid, 3-methyl- Synonym
- 2-Furoic acid, 3-methyl- Synonym
- 3-Methyl-2-furancarboxylic acid Synonym
- Elsholtzic acid Synonym
- 3-Methyl-2-furoic acid Synonym
- 3-Methylfuran-2-carboxylic acid Synonym
- NSC 508742 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999999 g/mol | RDKit | |
| 126.111 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=BNYIQEFWGSXIKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Methylfuran-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 1.28622 | RDKit |
| 1.2862 | RDKit | |
| Molar Refractivity | 30.40429999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 126.031694052 g/mol | RDKit |
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
Related
Related molecules
Other compounds with formula C6H6O3.
