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3,4-Dihydro-2H-Pyran-2-Carboxaldehyde
CAS: 100-73-2 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-73-2
Molecular Formula:
C6H8O2
Molecular Weight:
112.12799999999999 g/mol
Names and Synonyms:
3,4-Dihydro-2H-Pyran-2-Carboxaldehyde
NSC 95413
3,4-Dihydro-2-formyl-2H-pyran
2-Propenal, dimer
5-Hexenal, 2,6-epoxy-
Acrolein dimer
2-Formyl-3,4-dihydro-2H-pyran
3,4-Dihydro-2H-pyran-2-carboxaldehyde
2H-Pyran-2-carboxaldehyde, 3,4-dihydro-
3,4-Dihydro-2H-pyran-2-carbaldehyde
3,4-Dihydro-2H-pyran-2-aldehyde
Identifiers:
SMILES:
O=CC1CCC=CO1
InChI:
InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2
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 | 112.13 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| cas-boiling-point | 88 °C @ Press: 100 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1OC=CCC1 None | Legacy Database |
| cas-density | 1.1764 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NPWYTMFWRRIFLK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -130 °C None | Legacy Database |
| cas-name | 3,4-Dihydro-2H-pyran-2-carboxaldehyde None | Legacy Database |
| LogP | 0.8779999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.052429496 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 | 29.310999999999986 | RDKit |
