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3,5-Di-Tert-Butyl-4-Hydroxybenzaldehyde
CAS: 1620-98-0 | C15H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1620-98-0
Molecular Formula:
C15H22O2
Molecular Mass:
234.34 g/mol
Names and Synonyms:
3,5-Di-Tert-Butyl-4-Hydroxybenzaldehyde
Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde
3,5-Di-tert-butyl-4-hydroxybenzaldehyde
2,6-Di-tert-Butyl-4-formylphenol
4-Hydroxy-3,5-di-tert-butylbenzaldehyde
4-Formyl-2,6-di-tert-butylphenol
NSC 14450
3,5-Ditert-butyl-4-hydroxybenzaldehyde
Identifiers:
SMILES:
CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O
InChI:
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3
Key Properties
Melting Point
189 °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 | 234.34 g/mol | CAS Common Chemistry |
| 234.33899999999997 g/mol | RDKit | |
| 234.161979944 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOZRDZLFLOODMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | 3,5-Di-tert-butyl-4-hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.7997000000000036 | RDKit |
| Molar Refractivity | 70.89430000000004 | RDKit |
