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Molecule
4-(Diethylamino)-2-Methylbenzaldehyde
CAS: 92-14-8 · C12H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-14-8
- Molecular Formula
- C12H17NO
- Molecular Mass
- 191.27 g/mol
Identifiers
CAS Registry Number
92-14-8
SMILES
CCN(CC)c1ccc(C=O)c(C)c1
InChI Key
KCZRCYBAYWJVGD-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO/c1-4-13(5-2)12-7-6-11(9-14)10(3)8-12/h6-9H,4-5H2,1-3H3
Names and Synonyms
- 4-(Diethylamino)-2-Methylbenzaldehyde Synonym
- Benzaldehyde, 4-(diethylamino)-2-methyl- Synonym
- o-Tolualdehyde, 4-(diethylamino)- Synonym
- 4-(Diethylamino)-2-methylbenzaldehyde Synonym
- 4-(Diethylamino)-o-tolualdehyde Synonym
- p-(Diethylamino)-2-tolualdehyde Synonym
- 2-Methyl-4-diethylaminobenzaldehyde Synonym
- NSC 7208 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.27399999999997 g/mol | RDKit | |
| 191.274 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1C)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO/c1-4-13(5-2)12-7-6-11(9-14)10(3)8-12/h6-9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KCZRCYBAYWJVGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Diethylamino)-2-methylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.6537200000000007 | RDKit |
| 2.6537 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 60.12750000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 191.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 191.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO.
