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Tetrahydro-2H-Pyran-4-Carboxaldehyde
CAS: 50675-18-8 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50675-18-8
Molecular Formula:
C6H10O2
Molecular Weight:
114.144 g/mol
Names and Synonyms:
Tetrahydro-2H-Pyran-4-Carboxaldehyde
2H-Pyran-4-carboxaldehyde, tetrahydro-
Pyran-4-carboxaldehyde, tetrahydro-
Tetrahydro-2H-pyran-4-carboxaldehyde
Tetrahydropyran-4-carboxaldehyde
4-Formyltetrahydropyran
4-Tetrahydropyrancarbaldehyde
Tetrahydropyranyl-4-carboxaldehyde
Oxane-4-carboxaldehyde
Identifiers:
SMILES:
O=CC1CCOCC1
InChI:
InChI=1S/C6H10O2/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.14 g/mol | Legacy Database |
| cas-boiling-point | 74-77 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1CCOCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CXLGNJCMPWUZKM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Tetrahydro-2H-pyran-4-carboxaldehyde None | Legacy Database |
| LogP | 0.6119 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.606999999999985 | RDKit |
