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Molecule
3-Methylfuran
CAS: 930-27-8 · C5H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 930-27-8
- Molecular Formula
- C5H6O
- Molecular Mass
- 82.10 g/mol
Identifiers
CAS Registry Number
930-27-8
SMILES
Cc1ccoc1
InChI Key
KJRRQXYWFQKJIP-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
Names and Synonyms
- 3-Methylfuran Synonym
- Furan, 3-methyl- Synonym
- 3-Methylfuran Synonym
- NSC 346905 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.10 g/mol | CAS Common Chemistry |
| 82.102 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.923 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylfuran | CAS Common Chemistry |
| Boiling Point | 66 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJRRQXYWFQKJIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylfuran | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.58802 | RDKit |
| 1.588 | RDKit | |
| Molar Refractivity | 23.444999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 82.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 82.10 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O.
