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2-Butylfuran
CAS: 4466-24-4 | C8H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4466-24-4
Molecular Formula:
C8H12O
Molecular Weight:
124.18299999999996 g/mol
Names and Synonyms:
2-Butylfuran
2-n-Butylfuran
2-Butylfuran
Furan, 2-butyl-
Identifiers:
SMILES:
CCCCc1ccco1
InChI:
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
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 | 124.18299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 2.622200000000001 | RDKit |
| molecular_mass | 124.18 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 137-138 °C None | Legacy Database |
| cas-canonical-smile | O1C=CC=C1CCCC None | Legacy Database |
| cas-density | 0.8983 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NWZIYQNUCXUJJJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Butylfuran None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.32000000000001 | RDKit |
