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Molecule
3,4-Dihydro-2H-Pyran-2-Carboxaldehyde
CAS: 100-73-2 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-73-2
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
100-73-2
SMILES
O=CC1CCC=CO1
InChI Key
NPWYTMFWRRIFLK-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2
Names and Synonyms
- 3,4-Dihydro-2H-Pyran-2-Carboxaldehyde Systematic Name
- 2H-Pyran-2-carboxaldehyde, 3,4-dihydro- Synonym
- 3,4-Dihydro-2H-pyran-2-carboxaldehyde Synonym
- Acrolein dimer Synonym
- 2-Formyl-3,4-dihydro-2H-pyran Synonym
- 5-Hexenal, 2,6-epoxy- Synonym
- 2-Propenal, dimer Synonym
- 3,4-Dihydro-2-formyl-2H-pyran Synonym
- 3,4-Dihydro-2H-pyran-2-aldehyde Synonym
- NSC 95413 Synonym
- 3,4-Dihydro-2H-pyran-2-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1764 g/cm3 @ 20 °C | 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 |
| 0.878 | RDKit | |
| Molar Refractivity | 29.310999999999986 cm³/mol | RDKit |
| Fraction Csp3 | 0.5 | chempirical lib |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 88 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 112.13 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
