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1,4-Benzodioxan-6-Carboxaldehyde
CAS: 29668-44-8 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29668-44-8
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
29668-44-8
SMILES
O=Cc1ccc2c(c1)OCCO2
InChI Key
CWKXDPPQCVWXAG-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
Names and Synonyms
- 1,4-Benzodioxan-6-Carboxaldehyde Synonym
- 1,4-Benzodioxin-6-carboxaldehyde, 2,3-dihydro- Synonym
- 1,4-Benzodioxan-6-carboxaldehyde Synonym
- 2,3-Dihydro-1,4-benzodioxin-6-carboxaldehyde Synonym
- 1,4-Benzodioxane-6-carboxaldehyde Synonym
- 3,4-Ethylenedioxybenzaldehyde Synonym
- 2,3-Dihydro-1,4-benzodioxan-6-carboxaldehyde Synonym
- 2,3-Dihydro-1,4-benzodioxin-6-aldehyde Synonym
- 2,3-Dihydrobenzo[1,4]dioxine-6-carboxaldehyde Synonym
- 1,4-Benzodioxane-6-aldehyde Synonym
- 2,3-Dihydrobenzo[b][1,4]dioxine-6-carboxaldehyde Synonym
- 2,3-Dihydrobenzo[b][1,4]dioxin-6-carboxaldehyde Synonym
- 1,4-Benzodioxan-7-formaldehyde Synonym
- 2,3-Dihydro-1,4-benzodioxine-6-carbaldehyde Synonym
- 2,3-Dihydro-benzo[1,4]dioxine-6-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.15999999999994 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C2OCCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CWKXDPPQCVWXAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5-50.5 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1,4-Benzodioxan-6-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.2703 | RDKit |
| Molar Refractivity | 42.81950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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
Related
Related molecules
Other compounds with formula C9H8O3.
