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Molecule
2,5-Dimethyl-3-Furancarboxylic Acid
CAS: 636-44-2 · C7H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 636-44-2
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
636-44-2
SMILES
Cc1cc(C(=O)O)c(C)o1
InChI Key
CNTHHNPBADVTRY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
Names and Synonyms
- 2,5-Dimethyl-3-Furancarboxylic Acid Systematic Name
- 3-Furancarboxylic acid, 2,5-dimethyl- Synonym
- 3-Furoic acid, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-3-furancarboxylic acid Synonym
- Pyrotritaric acid Synonym
- Uvinic acid Synonym
- 2,5-Dimethyl-3-furoic acid Synonym
- NSC 170612 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(O)C=1C=C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CNTHHNPBADVTRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-3-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 1.59464 | RDKit |
| 1.5946 | RDKit | |
| Molar Refractivity | 35.141299999999994 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 |
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.
