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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 Mass:
112.13 g/mol
Names and Synonyms:
3,4-Dihydro-2H-Pyran-2-Carboxaldehyde
2H-Pyran-2-carboxaldehyde, 3,4-dihydro-
3,4-Dihydro-2H-pyran-2-carboxaldehyde
Acrolein dimer
2-Formyl-3,4-dihydro-2H-pyran
5-Hexenal, 2,6-epoxy-
2-Propenal, dimer
3,4-Dihydro-2-formyl-2H-pyran
3,4-Dihydro-2H-pyran-2-aldehyde
NSC 95413
3,4-Dihydro-2H-pyran-2-carbaldehyde
Identifiers:
SMILES:
O=CC1CCC=CO1
InChI:
InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2
Key Properties
Boiling Point
88 °C @ Press: 100 Torr
CAS Common Chemistry
Melting Point
-130 °C
CAS Common Chemistry
Density
1.18 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 | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.052429496 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1764 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88 °C @ Press: 100 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1OC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NPWYTMFWRRIFLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -130 °C | CAS Common Chemistry |
| Name | 3,4-Dihydro-2H-pyran-2-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 | 0.8779999999999999 | RDKit |
| Molar Refractivity | 29.310999999999986 | RDKit |
