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Molecule
4-(Diethylamino)-2-Hydroxybenzaldehyde
CAS: 17754-90-4 · C11H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17754-90-4
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
17754-90-4
SMILES
CCN(CC)c1ccc(C=O)c(O)c1
InChI Key
XFVZSRRZZNLWBW-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3
Names and Synonyms
- 4-(Diethylamino)-2-Hydroxybenzaldehyde Synonym
- Benzaldehyde, 4-(diethylamino)-2-hydroxy- Synonym
- Salicylaldehyde, 4-(diethylamino)- Synonym
- 4-(Diethylamino)-2-hydroxybenzaldehyde Synonym
- 4-(Diethylamino)salicylaldehyde Synonym
- p-(Diethylamino)salicylaldehyde Synonym
- 4-(N,N-Diethylamino)-2-hydroxybenzaldehyde Synonym
- 4-(N,N-Diethylamino)salicylic aldehyde Synonym
- 4-(N,N-Diethylamino)salicylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1O)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFVZSRRZZNLWBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | 4-(Diethylamino)-2-hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 2.0508999999999995 | RDKit |
| 2.0509 | RDKit | |
| 1.98 | chempirical lib | |
| Molar Refractivity | 57.05530000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2.
