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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 Weight:
140.13799999999998 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-boiling-point | 229 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCC=1OC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XLTJXJJMUFDQEZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 58 °C None | Legacy Database |
| cas-name | 2-Furanpropanoic acid None | Legacy Database |
| LogP | 1.2968000000000002 | RDKit |
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 | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.66480000000001 | RDKit |
