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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 Weight:
82.102 g/mol
Names and Synonyms:
3-Methylfuran
Synonym
Furan, 3-methyl-
Synonym
3-Methylfuran
Synonym
NSC 346905
Synonym
Identifiers:
SMILES:
Cc1ccoc1
InChI:
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 82.102 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 1.58802 | RDKit |
| molecular_mass | 82.10 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methylfuran None | Legacy Database |
| cas-boiling-point | 66 °C None | Legacy Database |
| cas-canonical-smile | O1C=CC(=C1)C None | Legacy Database |
| cas-density | 0.923 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KJRRQXYWFQKJIP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylfuran None | Legacy Database |
| wikipedia-name | 3-Methylfuran None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.444999999999993 | RDKit |