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Molecule
3,3′,5,5′-Tetramethyl[1,1′-Biphenyl]-4,4′-Diol
CAS: 2417-04-1 · C16H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2417-04-1
- Molecular Formula
- C16H18O2
- Molecular Mass
- 242.32 g/mol
Identifiers
CAS Registry Number
2417-04-1
SMILES
Cc1cc(-c2cc(C)c(O)c(C)c2)cc(C)c1O
InChI Key
YGYPMFPGZQPETF-UHFFFAOYSA-N
InChI
InChI=1S/C16H18O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
Names and Synonyms
- 3,3′,5,5′-Tetramethyl[1,1′-Biphenyl]-4,4′-Diol Synonym
- [1,1′-Biphenyl]-4,4′-diol, 3,3′,5,5′-tetramethyl- Synonym
- 4,4′-Biphenyldiol, 3,3′,5,5′-tetramethyl- Synonym
- 4,4′-Bi-2,6-xylenol Synonym
- 3,3′,5,5′-Tetramethyl[1,1′-biphenyl]-4,4′-diol Synonym
- 3,3′,5,5′-Tetramethylbisphenol Synonym
- 2,2′,6,6′-Tetramethyl-p,p′-biphenol Synonym
- 3,3′,5,5′-Tetramethyl-4,4′-dihydroxybiphenyl Synonym
- 4,4′-Dihydroxy-3,3′,5,5′-tetramethylbiphenyl Synonym
- 2,2′,6,6′-Tetramethylbiphenol Synonym
- TM-BPL Synonym
- NSC 128399 Synonym
- NSC 93821 Synonym
- 4,4′-Dihydroxy-3,3′,5,5′-tetramethyl bisphenol Synonym
- 3,5,3′,5′-Tetramethylbiphenyl-4,4′-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.32 g/mol | CAS Common Chemistry |
| 242.31799999999998 g/mol | RDKit | |
| 242.318 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=CC(=CC1C)C=2C=C(C(O)=C(C2)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGYPMFPGZQPETF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221.8 °C | CAS Common Chemistry |
| Name | 3,3′,5,5′-Tetramethyl[1,1′-biphenyl]-4,4′-diol | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.998480000000002 | RDKit |
| 3.9985 | RDKit | |
| Molar Refractivity | 74.15560000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 242.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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 = 242.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O2.
