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2-Furanpropanoic Acid
CAS: 935-13-7 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
935-13-7
Molecular Formula:
C7H8O3
Molecular Mass:
140.14 g/mol
Names and Synonyms:
2-Furanpropanoic Acid
2-Furanpropanoic acid
2-Furanpropionic acid
β-(2-Furyl)propionic acid
3-(2-Furyl)propanoic acid
3-Furan-2-ylpropionic acid
3-(2-Furyl)propionic acid
3-(Furan-2-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCc1ccco1
InChI:
InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
Key Properties
Boiling Point
229 °C
CAS Common Chemistry
Melting Point
58 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.047344116 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 |
| Molar Refractivity | 34.66480000000001 | RDKit |
