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Molecule
Tetrahydro-2H-Pyran-4-Carboxaldehyde
CAS: 50675-18-8 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50675-18-8
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
50675-18-8
SMILES
O=CC1CCOCC1
InChI Key
CXLGNJCMPWUZKM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2
Names and Synonyms
- Tetrahydro-2H-Pyran-4-Carboxaldehyde Synonym
- 2H-Pyran-4-carboxaldehyde, tetrahydro- Synonym
- Pyran-4-carboxaldehyde, tetrahydro- Synonym
- Tetrahydro-2H-pyran-4-carboxaldehyde Synonym
- Tetrahydropyran-4-carboxaldehyde Synonym
- 4-Formyltetrahydropyran Synonym
- 4-Tetrahydropyrancarbaldehyde Synonym
- Tetrahydropyranyl-4-carboxaldehyde Synonym
- Oxane-4-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.144 g/mol | RDKit | |
| Canonical SMILES | O=CC1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CXLGNJCMPWUZKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydro-2H-pyran-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.6119 | RDKit |
| Molar Refractivity | 29.606999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
| Boiling Point | 74-77 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 114.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
