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Molecule
2-Heptylfuran
CAS: 3777-71-7 · C11H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3777-71-7
- Molecular Formula
- C11H18O
- Molecular Mass
- 166.26 g/mol
Identifiers
CAS Registry Number
3777-71-7
SMILES
CCCCCCCc1ccco1
InChI Key
BHTUFJXTYNLISA-UHFFFAOYSA-N
InChI
InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
Names and Synonyms
- 2-Heptylfuran Synonym
- Furan, 2-heptyl- Synonym
- 2-Heptylfuran Synonym
- 2-n-Heptylfuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.26 g/mol | CAS Common Chemistry |
| 166.264 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8794 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O1C=CC=C1CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHTUFJXTYNLISA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Heptylfuran | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 3.792500000000003 | RDKit |
| 3.7925 | RDKit | |
| 3.54 | chempirical lib | |
| Molar Refractivity | 51.17100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| Exact Mass | 166.135765196 g/mol | RDKit |
| Boiling Point | 83-84 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 166.26 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18O.
