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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
Names and Synonyms:
2-Furaldehyde, Diethyl Acetal
Furan, 2-(diethoxymethyl)-
2-Furaldehyde, diethyl acetal
2-(Diethoxymethyl)furan
2-Furfural diethyl acetal
2-Furancarboxaldehyde diethyl acetal
Furfural diethyl acetal
Identifiers:
SMILES:
CCOC(OCC)c1ccco1
InChI:
InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3
Key Properties
Boiling Point
191.5 °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 | 170.21 g/mol | CAS Common Chemistry |
| 170.208 g/mol | RDKit | |
| 170.094294308 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 |
| Molar Refractivity | 44.70100000000003 | RDKit |
