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Molecule
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
Identifiers
CAS Registry Number
620-02-0
SMILES
Cc1ccc(C=O)o1
InChI Key
OUDFNZMQXZILJD-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Names and Synonyms
- 5-Methylfurfural Synonym
- 2-Furancarboxaldehyde, 5-methyl- Synonym
- 2-Furaldehyde, 5-methyl- Synonym
- 5-Methyl-2-furancarboxaldehyde Synonym
- 5-Methylfurfural Synonym
- 5-Methylfurfuraldehyde Synonym
- 5-Methyl-2-furfural Synonym
- 2-Methyl-5-formylfuran Synonym
- 5-Methyl-2-furaldehyde Synonym
- 2-Formyl-5-methylfuran Synonym
- 5-Methylfuran-2-carbaldehyde Synonym
- 5-Methyl-2-furfuraldehyde Synonym
- 5-Methylfuran-2-al Synonym
- 5-Methylfuran-2-aldehyde Synonym
- 5-Methyl-2-furfurylaldehyde Synonym
- 2-Methyl-5-furaldehyde Synonym
- 2-Formyl-5-methyltetrahydrofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.112 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1012 g/cm3 @ 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 |
| 1.4005 | RDKit | |
| Molar Refractivity | 28.83249999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 110.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 110.11 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2.
