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5-Ethyl-2-Furaldehyde
CAS: 23074-10-4 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23074-10-4
Molecular Formula:
C7H8O2
Molecular Weight:
124.13899999999997 g/mol
Names and Synonyms:
5-Ethyl-2-Furaldehyde
5-Ethyl-2-furfural
5-Ethyl-2-furaldehyde
5-Ethylfurfural
5-Ethyl-2-furancarboxaldehyde
2-Furaldehyde, 5-ethyl-
2-Furancarboxaldehyde, 5-ethyl-
Identifiers:
SMILES:
CCc1ccc(C=O)o1
InChI:
InChI=1S/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.14 g/mol | Legacy Database |
| cas-boiling-point | 79-81 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1OC(=CC1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XADGZBXFWQHBDB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Ethyl-2-furaldehyde None | Legacy Database |
| LogP | 1.6544999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.13899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.21 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.473499999999994 | RDKit |
