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Molecule
3,4-Diethoxybenzaldehyde
CAS: 2029-94-9 · C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2029-94-9
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
2029-94-9
SMILES
CCOc1ccc(C=O)cc1OCC
InChI Key
SSTRYEXQYQGGAS-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 3,4-Diethoxybenzaldehyde Synonym
- Benzaldehyde, 3,4-diethoxy- Synonym
- 3,4-Diethoxybenzaldehyde Synonym
- NSC 6331 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.22999999999996 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.101 g/cm3 @ 21.5 °C | CAS Common Chemistry | |
| Boiling Point | 279 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SSTRYEXQYQGGAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | 3,4-Diethoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2965 | RDKit |
| Molar Refractivity | 54.16750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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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Quick conversion
MW = 194.23 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
