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Molecule
2,5-Dimethylfuran
CAS: 625-86-5 · C6H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 625-86-5
- Molecular Formula
- C6H8O
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
625-86-5
SMILES
Cc1ccc(C)o1
InChI Key
GSNUFIFRDBKVIE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
Names and Synonyms
- 2,5-Dimethylfuran Synonym
- Furan, 2,5-dimethyl- Synonym
- 2,5-Dimethylfuran Synonym
- NSC 6220 Synonym
- 2-Methyl-5-methylfuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.129 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9000 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,5-Dimethylfuran | CAS Common Chemistry |
| Boiling Point | 93.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSNUFIFRDBKVIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -62.8 °C | CAS Common Chemistry |
| Name | 2,5-Dimethylfuran | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 1.89644 | RDKit |
| 1.8964 | RDKit | |
| Molar Refractivity | 28.181999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 96.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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MW = 96.13 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O.
