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3-(3′,5′-Di-Tert-Butyl-4′-Hydroxyphenyl)Propionic Acid
CAS: 20170-32-5 | C17H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20170-32-5
Molecular Formula:
C17H26O3
Molecular Mass:
278.39 g/mol
Names and Synonyms:
3-(3′,5′-Di-Tert-Butyl-4′-Hydroxyphenyl)Propionic Acid
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
3,5-Di-tert-butyl-4-hydroxyhydrocinnamic acid
β-(4-Hydroxy-3,5-di-tert-butylphenyl)propionic acid
β-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
3,5-Di-tert-butyl-4-hydroxybenzenepropanoic acid
Fenozan acid
Fenozan
4-Hydroxy-3,5-di-tert-butylphenylpropionic acid
Phenosan
β-(4-Hydroxy-3,5-di-tert-butylphenyl)propanoic acid
Phenozan
3,5-Di-tert-butyl-4-hydroxyphenylpropionic acid
Phenoxan
Fenoxan
Fenoksan
Phenoxan (antioxidant)
Irganox 1310
Irganox B 2
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propanoic acid
3-(3′,5′-Di-tert-butyl-4′-hydroxyphenyl)propionic acid
Antioxidant AO
3-(3′5′-Di-tert-butyl-4′-hydroxyphenyl) propionic acid
Identifiers:
SMILES:
CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChI:
InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)
Key Properties
Melting Point
172-173 °C @ Solvent: Water, Ethanol
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 | 278.39 g/mol | CAS Common Chemistry |
| 278.392 g/mol | RDKit | |
| 278.188194692 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=WPMYUUITDBHVQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 3-(3′,5′-Di-tert-butyl-4′-hydroxyphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 4.004400000000004 | RDKit |
| Molar Refractivity | 81.46360000000006 | RDKit |
