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Molecule
2-Furaldehyde, Diethyl Acetal
CAS: 13529-27-6 · C9H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13529-27-6
- Molecular Formula
- C9H14O3
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
13529-27-6
SMILES
CCOC(OCC)c1ccco1
InChI Key
SEILDMUKBMYIEZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3
Names and Synonyms
- 2-Furaldehyde, Diethyl Acetal Systematic Name
- Furan, 2-(diethoxymethyl)- Synonym
- 2-Furaldehyde, diethyl acetal Synonym
- 2-(Diethoxymethyl)furan Synonym
- 2-Furfural diethyl acetal Synonym
- 2-Furancarboxaldehyde diethyl acetal Synonym
- Furfural diethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.208 g/mol | RDKit | |
| Boiling Point | 191.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=C1C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEILDMUKBMYIEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Furaldehyde, diethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.6 Ų | RDKit |
| LogP | 2.3512000000000004 | RDKit |
| 2.3512 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 44.70100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| Exact Mass | 170.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O3.
