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Molecule
3-(3′,5′-Di-Tert-Butyl-4′-Hydroxyphenyl)Propionic Acid
CAS: 20170-32-5 · C17H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20170-32-5
- Molecular Formula
- C17H26O3
- Molecular Mass
- 278.39 g/mol
Identifiers
CAS Registry Number
20170-32-5
SMILES
CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChI Key
WPMYUUITDBHVQZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(3′,5′-Di-Tert-Butyl-4′-Hydroxyphenyl)Propionic Acid Systematic Name
- Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy- Synonym
- Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy- Synonym
- 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid Synonym
- 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid Synonym
- 3,5-Di-tert-butyl-4-hydroxyhydrocinnamic acid Synonym
- β-(4-Hydroxy-3,5-di-tert-butylphenyl)propionic acid Synonym
- β-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid Synonym
- 3,5-Di-tert-butyl-4-hydroxybenzenepropanoic acid Synonym
- Fenozan acid Synonym
- Fenozan Synonym
- 4-Hydroxy-3,5-di-tert-butylphenylpropionic acid Synonym
- Phenosan Synonym
- β-(4-Hydroxy-3,5-di-tert-butylphenyl)propanoic acid Synonym
- Phenozan Synonym
- 3,5-Di-tert-butyl-4-hydroxyphenylpropionic acid Synonym
- Phenoxan Synonym
- Fenoxan Synonym
- Fenoksan Synonym
- Phenoxan (antioxidant) Synonym
- Irganox 1310 Synonym
- Irganox B 2 Synonym
- 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propanoic acid Synonym
- 3-(3′,5′-Di-tert-butyl-4′-hydroxyphenyl)propionic acid Synonym
- Antioxidant AO Synonym
- 3-(3′5′-Di-tert-butyl-4′-hydroxyphenyl) propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.39 g/mol | CAS Common Chemistry |
| 278.392 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 |
| 4.0044 | RDKit | |
| 4.39 | chempirical lib | |
| Molar Refractivity | 81.46360000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 278.188194692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 278.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O3.
