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Molecule
Tetrahydro-4H-Pyran-4-One
CAS: 29943-42-8 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29943-42-8
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
29943-42-8
SMILES
O=C1CCOCC1
InChI Key
JMJRYTGVHCAYCT-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2
Names and Synonyms
- Tetrahydro-4H-Pyran-4-One Synonym
- 4H-Pyran-4-one, tetrahydro- Synonym
- Tetrahydro-4H-pyran-4-one Synonym
- Tetrahydro-4-pyrone Synonym
- 2,3,5,6-Tetrahydro-4-pyranone Synonym
- Tetrahydro-γ-pyrone Synonym
- 4-Oxotetrahydropyran Synonym
- 4-Oxacyclohexanone Synonym
- 4-Tetrahydropyranone Synonym
- 2,3,5,6-Tetrahydropyran-4-one Synonym
- 3,5,6-Trihydro-2H-pyran-4-one Synonym
- Tetrahydro-2H-pyran-4-one Synonym
- Dihydro-2H-pyran-4(3H)-one Synonym
- 3,4,5,6-Tetrahydro-4H-pyran-4-one Synonym
- Oxan-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0980 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 166.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JMJRYTGVHCAYCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydro-4H-pyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.3659 | RDKit |
| Molar Refractivity | 25.059999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 100.12 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
