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2,5-Dimethyl-3-Furancarboxylic Acid
CAS: 636-44-2 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
636-44-2
Molecular Formula:
C7H8O3
Molecular Weight:
140.13799999999998 g/mol
Names and Synonyms:
2,5-Dimethyl-3-Furancarboxylic Acid
NSC 170612
2,5-Dimethyl-3-furoic acid
Uvinic acid
Pyrotritaric acid
2,5-Dimethyl-3-furancarboxylic acid
3-Furoic acid, 2,5-dimethyl-
3-Furancarboxylic acid, 2,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(C(=O)O)c(C)o1
InChI:
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
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 | 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 | 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 | 1.59464 | RDKit |
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=C(OC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=CNTHHNPBADVTRY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 134 °C None | Legacy Database |
| cas-name | 2,5-Dimethyl-3-furancarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.141299999999994 | RDKit |
