Back to Search
Ethyl 2-Furanpropanoate
CAS: 10031-90-0 | C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10031-90-0
Molecular Formula:
C9H12O3
Molecular Mass:
168.19 g/mol
Names and Synonyms:
Ethyl 2-Furanpropanoate
2-Furanpropanoic acid, ethyl ester
2-Furanpropionic acid, ethyl ester
Ethyl 2-furanpropanoate
Ethyl 2-furanpropionate
Ethyl β-furylpropionate
Ethyl 3-(α-furyl)propionate
Ethyl 3-(2-furyl)propionate
NSC 97529
Ethyl 3-(2-furyl)propanoate
Ethyl 3-(furan-2-yl)propanoate
Ethyl 3-(furan-2-yl)propionate
Identifiers:
SMILES:
CCOC(=O)CCc1ccco1
InChI:
InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3
Key Properties
Boiling Point
108-110 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.06 g/cm³
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 | 168.19 g/mol | CAS Common Chemistry |
| 168.192 g/mol | RDKit | |
| 168.078644244 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0562 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108-110 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWIWZQQFSTZZIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-furanpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 1.7753 | RDKit |
| Molar Refractivity | 43.66200000000003 | RDKit |
