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Molecule
3,3′,5,5′-Tetrakis(1,1-Dimethylethyl)[1,1′-Biphenyl]-2,2′-Diol
CAS: 6390-69-8 · C28H42O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6390-69-8
- Molecular Formula
- C28H42O2
- Molecular Mass
- 410.64 g/mol
Identifiers
CAS Registry Number
6390-69-8
SMILES
CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChI Key
GDGDLBOVIAWEAD-UHFFFAOYSA-N
InChI
InChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-16,29-30H,1-12H3
Names and Synonyms
- 3,3′,5,5′-Tetrakis(1,1-Dimethylethyl)[1,1′-Biphenyl]-2,2′-Diol Systematic Name
- [1,1′-Biphenyl]-2,2′-diol, 3,3′,5,5′-tetrakis(1,1-dimethylethyl)- Synonym
- Phenol 3,3′,5,5′-tetra-tert-butyl[1,1′-biphenyl]-2,2′-diol Synonym
- 3,5,3′,5′-Tetra-tert-butyl-biphenyl-2,2′-diol Synonym
- 2,2′-Biphenyldiol, 3,3′,5,5′-tetra-tert-butyl- Synonym
- o,o′-Biphenol, 4,4′,6,6′-tetra-tert-butyl- Synonym
- 3,3′,5,5′-Tetrakis(1,1-dimethylethyl)[1,1′-biphenyl]-2,2′-diol Synonym
- 3,3′,5,5′-Tetra-tert-butyl-2,2′-biphenyldiol Synonym
- 2,2′-Dihydroxy-3,3′,5,5′-tetra-tert-butylbiphenyl Synonym
- 3,3′,5,5′-Tetra-tert-butyl-2,2′-dihydroxybiphenyl Synonym
- 4,4′,6,6′-Tetra-tert-butyl-2,2′-biphenol Synonym
- 3,3′,5,5′-Tetra-tert-butyl-[1,1′-biphenyl]-2,2′-diol Synonym
- 3,3′,5,5′-Tetrakis(1,1-dimethylethyl)-[1,1′-biphenyl]-2,2′-diol Synonym
- NSC 122714 Synonym
- 2,2′-Dihydroxy-3,3′,5,5′-tetra-tert-butyl-1,1′-biphenyl Synonym
- 3,3′,5,5′-Tetra-tert-butyl-2,2′-dihydroxy-1,1′-biphenyl Synonym
- 3,3′,5,5′-Tetrakis(tert-butyl)biphenyl-2,2′-diol Synonym
- 3,3′,5,5′-Tetra-tert-butyl-2,2′-bis(phenol) Synonym
- 2,2′-Dihydroxy-3,3′,5,5′-tetra-tert-butyl-1,1′-diphenyl Synonym
- 2,2′-Dihydroxy-3,3′,5,5′-tetra(t-butyl)biphenyl Synonym
- 2,4-Ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.64 g/mol | CAS Common Chemistry |
| 410.64200000000017 g/mol | RDKit | |
| 410.642 g/mol | RDKit | |
| Canonical SMILES | OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C=2C=C(C=C(C2O)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H42O2/c1-25(2,3)17-13-19(23(29)21(15-17)27(7,8)9)20-14-18(26(4,5)6)16-22(24(20)30)28(10,11)12/h13-16,29-30H,1-12H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDGDLBOVIAWEAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C | CAS Common Chemistry |
| Name | 3,3′,5,5′-Tetrakis(1,1-dimethylethyl)[1,1′-biphenyl]-2,2′-diol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 7.9548000000000085 | RDKit |
| 7.9548 | RDKit | |
| 7.96 | chempirical lib | |
| Molar Refractivity | 130.00760000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 410.31848058399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 410.64 g/mol. Edit any field — others recompute live.
