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4-Isobutylbenzaldehyde
CAS: 40150-98-9 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40150-98-9
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
4-Isobutylbenzaldehyde
Benzaldehyde, 4-(2-methylpropyl)-
4-(2-Methylpropyl)benzaldehyde
p-Isobutylbenzaldehyde
4-Isobutylbenzaldehyde
p-(2-Methylpropyl)phenylaldehyde
4-i-Butylbenzaldehyde
Identifiers:
SMILES:
CC(C)Cc1ccc(C=O)cc1
InChI:
InChI=1S/C11H14O/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,8-9H,7H2,1-2H3
Key Properties
Boiling Point
258 °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 | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.104465068 g/mol | RDKit | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,8-9H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXPWGAZYJHUWPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isobutylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6976000000000013 | RDKit |
| Molar Refractivity | 50.37150000000003 | RDKit |
