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Furfural
CAS: 98-01-1 | C5H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-01-1
Molecular Formula:
C5H4O2
Molecular Weight:
96.08499999999998 g/mol
Names and Synonyms:
Furfural
Common Name
Furfurals
Synonym
2-Furanal
Synonym
Furan-2-carboxaldehyde
Synonym
NSC 8841
Synonym
2-Furancarbaldehyde
Synonym
2-Furylcarboxaldehyde
Synonym
Furfurylaldehyde
Synonym
2-Furylaldehyde
Synonym
2-Furfuraldehyde
Synonym
2-Furfural
Synonym
Furaldehyde
Synonym
2-Formylfuran
Synonym
Furancarbonal
Synonym
α-Furole
Synonym
Pyromucic aldehyde
Synonym
Furole
Synonym
Furfurole
Synonym
Furfurol
Synonym
Furfuraldehyde
Synonym
Furfural
Synonym
2-Furancarbonal
Synonym
2-Furanaldehyde
Synonym
Fural
Synonym
Artificial ant oil
Synonym
2-Furaldehyde
Synonym
2-Furancarboxaldehyde
Synonym
Identifiers:
SMILES:
O=Cc1ccco1
InChI:
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
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 | 96.09 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Furfural None | Legacy Database |
| cas-boiling-point | 18.5 °C @ Press: 1.0 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1OC=CC1 None | Legacy Database |
| cas-density | 1.1563 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -38.7 °C None | Legacy Database |
| cas-name | Furfural None | Legacy Database |
| wikipedia-name | Furfural None | Legacy Database |
| LogP | 1.0920999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.08499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.021129368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 24.095499999999994 | RDKit |