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Molecule
4-(Diethylamino)Benzaldehyde
CAS: 120-21-8 · C11H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-21-8
- Molecular Formula
- C11H15NO
- Molecular Mass
- 177.25 g/mol
Identifiers
CAS Registry Number
120-21-8
SMILES
CCN(CC)c1ccc(C=O)cc1
InChI Key
MNFZZNNFORDXSV-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
Names and Synonyms
- 4-(Diethylamino)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(diethylamino)- Synonym
- Benzaldehyde, p-(diethylamino)- Synonym
- 4-(Diethylamino)benzaldehyde Synonym
- p-(Diethylamino)benzaldehyde Synonym
- p-Formyl-N,N-diethylaniline Synonym
- 4-(N,N-Diethylamino)benzaldehyde Synonym
- 4-Formyl-N,N-diethylaniline Synonym
- p-(N,N-Diethylamino)benzaldehyde Synonym
- NSC 8782 Synonym
- N,N-Diethyl-4-formylaniline Synonym
- 4-(N,N-Diethylamine)benzaldehyde Synonym
- 4-(N,N-Diethylphenyl)aldehyde Synonym
- N,N-Diethylaminobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.25 g/mol | CAS Common Chemistry |
| 177.24699999999999 g/mol | RDKit | |
| 177.247 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNFZZNNFORDXSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 4-(Diethylamino)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.3453 | RDKit |
| 2.27 | chempirical lib | |
| Molar Refractivity | 55.39050000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 177.1153641 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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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 = 177.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO.
