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4-Tert-Butylbenzaldehyde
CAS: 939-97-9 | C11H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
939-97-9
Molecular Formula:
C11H14O
Molecular Mass:
162.23 g/mol
Names and Synonyms:
4-Tert-Butylbenzaldehyde
Benzaldehyde, 4-(1,1-dimethylethyl)-
Benzaldehyde, p-tert-butyl-
4-(1,1-Dimethylethyl)benzaldehyde
p-tert-Butylbenzaldehyde
4-tert-Butylbenzaldehyde
para-tert-Butylbenzaldehyde
Identifiers:
SMILES:
CC(C)(C)c1ccc(C=O)cc1
InChI:
InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
Key Properties
Boiling Point
91-92 °C
CAS Common Chemistry
Melting Point
245-246 °C
CAS Common Chemistry
Density
0.97 g/cm³
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 | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9733 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 91-92 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTXINXDGSUFPNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-246 °C | CAS Common Chemistry |
| Name | 4-tert-Butylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.7966000000000015 | RDKit |
| Molar Refractivity | 50.529500000000034 | RDKit |
