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Ethyl 2-Furoate
CAS: 614-99-3 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-99-3
Molecular Formula:
C7H8O3
Molecular Mass:
140.14 g/mol
Names and Synonyms:
Ethyl 2-Furoate
2-Furancarboxylic acid, ethyl ester
2-Furoic acid, ethyl ester
2-Carboethoxyfuran
Ethyl pyromucate
Ethyl 2-furancarboxylate
Ethyl 2-furoate
Ethyl 2-furylcarboxylate
2-(Ethoxycarbonyl)furan
Ethyl α-furoate
NSC 2304
Identifiers:
SMILES:
CCOC(=O)c1ccco1
InChI:
InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
Key Properties
Boiling Point
196.8 °C
CAS Common Chemistry
Melting Point
34.5 °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 | 196.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHXSTXWKZVAVOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5 °C | CAS Common Chemistry |
| Name | Ethyl 2-furoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 1.4563 | RDKit |
| Molar Refractivity | 34.6645 | RDKit |
