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Molecule
4-Isobutylbenzaldehyde
CAS: 40150-98-9 · C11H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40150-98-9
- Molecular Formula
- C11H14O
- Molecular Mass
- 162.23 g/mol
Identifiers
CAS Registry Number
40150-98-9
SMILES
CC(C)Cc1ccc(C=O)cc1
InChI Key
LXPWGAZYJHUWPM-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,8-9H,7H2,1-2H3
Names and Synonyms
- 4-Isobutylbenzaldehyde Synonym
- Benzaldehyde, 4-(2-methylpropyl)- Synonym
- 4-(2-Methylpropyl)benzaldehyde Synonym
- p-Isobutylbenzaldehyde Synonym
- 4-Isobutylbenzaldehyde Synonym
- p-(2-Methylpropyl)phenylaldehyde Synonym
- 4-i-Butylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.23 g/mol | CAS Common Chemistry |
| 162.23199999999997 g/mol | RDKit | |
| 162.232 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 |
| 2.6976 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 50.37150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 162.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 162.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O.
