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Molecule
6-Amyl-Α-Pyrone
CAS: 27593-23-3 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27593-23-3
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
27593-23-3
SMILES
CCCCCc1cccc(=O)o1
InChI Key
MAUFTTLGOUBZNA-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
Names and Synonyms
- 6-Amyl-Α-Pyrone Systematic Name
- 2H-Pyran-2-one, 6-pentyl- Synonym
- 6-Pentyl-2H-pyran-2-one Synonym
- 6-Pentyl-α-pyrone Synonym
- 6-n-Pentyl-α-pyrone Synonym
- 6-Pentyl-2-pyrone Synonym
- 6-(1-Pentyl)-2H-pyran-2-one Synonym
- 6-n-Pentyl-2H-pyran-2-one Synonym
- 6-Pentylpyran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/6-Amyl-%CE%B1-pyrone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=CC=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAUFTTLGOUBZNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Pentyl-2H-pyran-2-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.3725000000000005 | RDKit |
| 2.3725 | RDKit | |
| 2.31 | chempirical lib | |
| Molar Refractivity | 48.20700000000003 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 | 92 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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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MW = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
