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4-(Diethylamino)-2-Methylbenzaldehyde
CAS: 92-14-8 | C12H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-14-8
Molecular Formula:
C12H17NO
Molecular Mass:
191.27 g/mol
Names and Synonyms:
4-(Diethylamino)-2-Methylbenzaldehyde
Benzaldehyde, 4-(diethylamino)-2-methyl-
o-Tolualdehyde, 4-(diethylamino)-
4-(Diethylamino)-2-methylbenzaldehyde
4-(Diethylamino)-o-tolualdehyde
p-(Diethylamino)-2-tolualdehyde
2-Methyl-4-diethylaminobenzaldehyde
NSC 7208
Identifiers:
SMILES:
CCN(CC)c1ccc(C=O)c(C)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.27399999999997 g/mol | RDKit | |
| 191.131014164 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 |
| LogP | 2.6537200000000007 | RDKit |
| Molar Refractivity | 60.12750000000004 | RDKit |
