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4-Propylbenzaldehyde
CAS: 28785-06-0 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28785-06-0
Molecular Formula:
C10H12O
Molecular Mass:
148.20 g/mol
Names and Synonyms:
4-Propylbenzaldehyde
Benzaldehyde, 4-propyl-
Benzaldehyde, p-propyl-
4-Propylbenzaldehyde
p-Propylbenzaldehyde
4-(n-Propyl)benzaldehyde
[4-Propylphenyl]methanone
Identifiers:
SMILES:
CCCc1ccc(C=O)cc1
InChI:
InChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3
Key Properties
Boiling Point
95 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
19 °C
CAS Common Chemistry
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 | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.088815004 g/mol | RDKit | |
| Boiling Point | 95 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAUCRURSQMOFGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 4-Propylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.451600000000001 | RDKit |
| Molar Refractivity | 45.82450000000003 | RDKit |
