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Molecule
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 Mass
- 96.09 g/mol
Identifiers
CAS Registry Number
98-01-1
SMILES
O=Cc1ccco1
InChI Key
HYBBIBNJHNGZAN-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
Names and Synonyms
- Furfural Common Name
- 2-Furancarboxaldehyde Synonym
- 2-Furaldehyde Synonym
- Artificial ant oil Synonym
- Fural Synonym
- 2-Furanaldehyde Synonym
- 2-Furancarbonal Synonym
- Furfural Synonym
- Furfuraldehyde Synonym
- Furfurol Synonym
- Furfurole Synonym
- Furole Synonym
- Pyromucic aldehyde Synonym
- α-Furole Synonym
- Furancarbonal Synonym
- 2-Formylfuran Synonym
- Furaldehyde Synonym
- 2-Furfural Synonym
- 2-Furfuraldehyde Synonym
- 2-Furylaldehyde Synonym
- Furfurylaldehyde Synonym
- 2-Furylcarboxaldehyde Synonym
- 2-Furancarbaldehyde Synonym
- NSC 8841 Synonym
- Furan-2-carboxaldehyde Synonym
- 2-Furanal Synonym
- Furfurals Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.09 g/mol | CAS Common Chemistry |
| 96.08499999999998 g/mol | RDKit | |
| 96.085 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1563 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Furfural | CAS Common Chemistry |
| Canonical SMILES | O=CC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38.7 °C | CAS Common Chemistry |
| Name | Furfural | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.0920999999999998 | RDKit |
| 1.0921 | RDKit | |
| Molar Refractivity | 24.095499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 96.021129368 g/mol | RDKit |
| Boiling Point | 18.5 °C @ 1.0 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 96.09 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O2.
