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5-Methylfurfural
CAS: 620-02-0 | C6H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-02-0
Molecular Formula:
C6H6O2
Molecular Weight:
110.112 g/mol
Names and Synonyms:
5-Methylfurfural
2-Furancarboxaldehyde, 5-methyl-
2-Furaldehyde, 5-methyl-
5-Methyl-2-furancarboxaldehyde
5-Methylfurfural
5-Methylfurfuraldehyde
5-Methyl-2-furfural
2-Methyl-5-formylfuran
5-Methyl-2-furaldehyde
2-Formyl-5-methylfuran
5-Methylfuran-2-carbaldehyde
5-Methyl-2-furfuraldehyde
5-Methylfuran-2-al
5-Methylfuran-2-aldehyde
5-Methyl-2-furfurylaldehyde
2-Methyl-5-furaldehyde
2-Formyl-5-methyltetrahydrofuran
Identifiers:
SMILES:
Cc1ccc(C=O)o1
InChI:
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,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 | 110.11 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| cas-boiling-point | 187 °C None | Legacy Database |
| cas-canonical-smile | O=CC=1OC(=CC1)C None | Legacy Database |
| cas-density | 1.1012 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OUDFNZMQXZILJD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 171 °C None | Legacy Database |
| cas-name | 5-Methylfurfural None | Legacy Database |
| LogP | 1.40052 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.112 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 28.83249999999999 | RDKit |
