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Molecule
5-Methyl-2-Furanmethanol
CAS: 3857-25-8 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3857-25-8
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
3857-25-8
SMILES
Cc1ccc(CO)o1
InChI Key
VOZFDEJGHQWZHU-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3
Names and Synonyms
- 5-Methyl-2-Furanmethanol Synonym
- 2-Furanmethanol, 5-methyl- Synonym
- Furfuryl alcohol, 5-methyl- Synonym
- 5-Methyl-2-furanmethanol Synonym
- Furan, 2-(hydroxymethyl)-5-methyl- Synonym
- 5-Methyl-2-furfuryl alcohol Synonym
- 2-(Hydroxymethyl)-5-methylfuran Synonym
- 5-Methylfurfuryl alcohol Synonym
- (5-Methylfuran-2-yl)methanol Synonym
- (5-Methyl-2-furyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.128 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0769 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC=1OC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOZFDEJGHQWZHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-2-furanmethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.370000000000005 Ų | RDKit |
| 33.37 Ų | RDKit | |
| LogP | 1.08032 | RDKit |
| 1.0803 | RDKit | |
| 1.05 | chempirical lib | |
| Molar Refractivity | 29.36779999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 100 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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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MW = 112.13 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
