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Tetrahydro-4H-Pyran-4-One
CAS: 29943-42-8 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29943-42-8
Molecular Formula:
C5H8O2
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Tetrahydro-4H-Pyran-4-One
4H-Pyran-4-one, tetrahydro-
Tetrahydro-4H-pyran-4-one
Tetrahydro-4-pyrone
2,3,5,6-Tetrahydro-4-pyranone
Tetrahydro-γ-pyrone
4-Oxotetrahydropyran
4-Oxacyclohexanone
4-Tetrahydropyranone
2,3,5,6-Tetrahydropyran-4-one
3,5,6-Trihydro-2H-pyran-4-one
Tetrahydro-2H-pyran-4-one
Dihydro-2H-pyran-4(3H)-one
3,4,5,6-Tetrahydro-4H-pyran-4-one
Oxan-4-one
Identifiers:
SMILES:
O=C1CCOCC1
InChI:
InChI=1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2
Key Properties
Boiling Point
166.5 °C
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0980 g/cm3 @ Temp: 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 | RDKit |
