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2,4-Di-Tert-Butylphenyl 3′,5′-Di-Tert-Butyl-4′-Hydroxybenzoate
CAS: 4221-80-1 | C29H42O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4221-80-1
Molecular Formula:
C29H42O3
Molecular Mass:
438.65 g/mol
Names and Synonyms:
2,4-Di-Tert-Butylphenyl 3′,5′-Di-Tert-Butyl-4′-Hydroxybenzoate
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,4-bis(1,1-dimethylethyl)phenyl ester
Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, 2,4-di-tert-butylphenyl ester
2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate
2′,4′-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate
2,4-Di-tert-butylphenyl 4′-hydroxy-3′,5′-di-tert-butylbenzoate
Ferro Am 340
UV-Chek AM 340
Tinuvin 120
AM 340
Seesorb 712
2,4-Di-tert-butylphenyl 3′,5′-di-tert-butyl-4′-hydroxybenzoate
Viosorb 80
Sumisorb 400
Cyasorb 712
Ionox 901
TN 120
JLSun UV 120
UV 120
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzoic acid 2,4-bis(1,1-dimethylethyl)phenyl ester
Identifiers:
SMILES:
CC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChI:
InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3
Key Properties
Melting Point
191-192 °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 | 438.65 g/mol | CAS Common Chemistry |
| 438.6520000000002 g/mol | RDKit | |
| 438.31339520399996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1C(C)(C)C)C(C)(C)C)C=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJYSXRBJOSZLEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-192 °C | CAS Common Chemistry |
| Name | 2,4-Di-tert-butylphenyl 3′,5′-di-tert-butyl-4′-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 7.80140000000001 | RDKit |
| Molar Refractivity | 134.3073 | RDKit |
