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Molecule
Ethyl 3-Furoate
CAS: 614-98-2 · C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 614-98-2
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
614-98-2
SMILES
CCOC(=O)c1ccoc1
InChI Key
LOFDXZJSDVCYAS-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
Names and Synonyms
- Ethyl 3-Furoate Common Name
- 3-Furancarboxylic acid, ethyl ester Synonym
- 3-Furoic acid, ethyl ester Synonym
- Ethyl 3-furancarboxylate Synonym
- Ethyl 3-furoate Synonym
- NSC 349939 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 | 93-95 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOFDXZJSDVCYAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-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 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
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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.
