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4-Ethylbenzaldehyde
CAS: 4748-78-1 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4748-78-1
Molecular Formula:
C9H10O
Molecular Weight:
134.17799999999997 g/mol
Names and Synonyms:
4-Ethylbenzaldehyde
Benzaldehyde, 4-ethyl-
Benzaldehyde, p-ethyl-
4-Ethylbenzaldehyde
p-Ethylbenzaldehyde
Identifiers:
SMILES:
CCc1ccc(C=O)cc1
InChI:
InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0615 | RDKit |
| molecular_mass | 134.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Ethylbenzaldehyde None | Legacy Database |
| cas-boiling-point | 221 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(C=C1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QNGNSVIICDLXHT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Ethylbenzaldehyde None | Legacy Database |
| wikipedia-name | 4-Ethylbenzaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.20750000000002 | RDKit |
