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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 Mass:
110.11 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
Key Properties
Boiling Point
187 °C
CAS Common Chemistry
Melting Point
171 °C
CAS Common Chemistry
Density
1.10 g/cm³
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 | 110.11 g/mol | CAS Common Chemistry |
| 110.112 g/mol | RDKit | |
| 110.036779432 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1012 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1OC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUDFNZMQXZILJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171 °C | CAS Common Chemistry |
| Name | 5-Methylfurfural | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.40052 | RDKit |
| Molar Refractivity | 28.83249999999999 | RDKit |
