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Molecule
2-Furanpropanoic Acid
CAS: 935-13-7 · C7H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 935-13-7
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
935-13-7
SMILES
O=C(O)CCc1ccco1
InChI Key
XLTJXJJMUFDQEZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
Names and Synonyms
- 2-Furanpropanoic Acid Synonym
- 2-Furanpropanoic acid Synonym
- 2-Furanpropionic acid Synonym
- β-(2-Furyl)propionic acid Synonym
- 3-(2-Furyl)propanoic acid Synonym
- 3-Furan-2-ylpropionic acid Synonym
- 3-(2-Furyl)propionic acid Synonym
- 3-(Furan-2-yl)propanoic acid 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 | |
| Boiling Point | 229 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XLTJXJJMUFDQEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | 2-Furanpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 1.2968000000000002 | RDKit |
| 1.2968 | RDKit | |
| Molar Refractivity | 34.66480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 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.
