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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 Weight:
96.129 g/mol
Names and Synonyms:
2,5-Dimethylfuran
Furan, 2,5-dimethyl-
2,5-Dimethylfuran
NSC 6220
2-Methyl-5-methylfuran
Identifiers:
SMILES:
Cc1ccc(C)o1
InChI:
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.129 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.89644 | RDKit |
| molecular_mass | 96.13 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,5-Dimethylfuran None | Legacy Database |
| cas-boiling-point | 93.5 °C None | Legacy Database |
| cas-canonical-smile | O1C(=CC=C1C)C None | Legacy Database |
| cas-density | 0.9000 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GSNUFIFRDBKVIE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -62.8 °C None | Legacy Database |
| cas-name | 2,5-Dimethylfuran None | Legacy Database |
| wikipedia-name | 2,5-Dimethylfuran None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.181999999999988 | RDKit |
