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Molecule
Ethyl 2-Furanpropanoate
CAS: 10031-90-0 · C9H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10031-90-0
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
10031-90-0
SMILES
CCOC(=O)CCc1ccco1
InChI Key
OWIWZQQFSTZZIG-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3
Names and Synonyms
- Ethyl 2-Furanpropanoate Common Name
- 2-Furanpropanoic acid, ethyl ester Synonym
- 2-Furanpropionic acid, ethyl ester Synonym
- Ethyl 2-furanpropanoate Synonym
- Ethyl 2-furanpropionate Synonym
- Ethyl β-furylpropionate Synonym
- Ethyl 3-(α-furyl)propionate Synonym
- Ethyl 3-(2-furyl)propionate Synonym
- NSC 97529 Synonym
- Ethyl 3-(2-furyl)propanoate Synonym
- Ethyl 3-(furan-2-yl)propanoate Synonym
- Ethyl 3-(furan-2-yl)propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.192 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0562 g/cm3 @ 20 °C | 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 |
| 1.88 | chempirical lib | |
| Molar Refractivity | 43.66200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 168.078644244 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 168.19 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
