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Molecule
2-Butylfuran
CAS: 4466-24-4 · C8H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4466-24-4
- Molecular Formula
- C8H12O
- Molecular Mass
- 124.18 g/mol
Identifiers
CAS Registry Number
4466-24-4
SMILES
CCCCc1ccco1
InChI Key
NWZIYQNUCXUJJJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
Names and Synonyms
- 2-Butylfuran Systematic Name
- Furan, 2-butyl- Synonym
- 2-Butylfuran Synonym
- 2-n-Butylfuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.18 g/mol | CAS Common Chemistry |
| 124.18299999999996 g/mol | RDKit | |
| 124.183 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8983 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 137-138 °C | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=C1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWZIYQNUCXUJJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butylfuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.622200000000001 | RDKit |
| 2.6222 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 37.32000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 124.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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Quick conversion
MW = 124.18 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O.
