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Molecule
2-Hexanoylfuran
CAS: 14360-50-0 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14360-50-0
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
14360-50-0
SMILES
CCCCCC(=O)c1ccco1
InChI Key
YUAYWSBSIJVIBS-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
Names and Synonyms
- 2-Hexanoylfuran Systematic Name
- 1-Hexanone, 1-(2-furanyl)- Synonym
- 1-Hexanone, 1-(2-furyl)- Synonym
- 1-(2-Furanyl)-1-hexanone Synonym
- 2-Furyl pentyl ketone Synonym
- 2-Hexanoylfuran Synonym
- NSC 27361 Synonym
- 2-Furyl n-pentyl ketone Synonym
- 2-Caproylfuran Synonym
- Pentyl 2-furyl ketone Synonym
- 1-(2-Furyl)hexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 197.143 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9954 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1OC=CC1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUAYWSBSIJVIBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hexanoylfuran | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 3.042600000000002 | RDKit |
| 3.0426 | RDKit | |
| Molar Refractivity | 47.18050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
| Boiling Point | 116-119 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 166.22 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
