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Molecule
4,4′-Methylenebis[2,6-Di-Tert-Butylphenol]
CAS: 118-82-1 · C29H44O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-82-1
- Molecular Formula
- C29H44O2
- Molecular Mass
- 424.67 g/mol
Identifiers
CAS Registry Number
118-82-1
SMILES
CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChI Key
MDWVSAYEQPLWMX-UHFFFAOYSA-N
InChI
InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
Names and Synonyms
- 4,4′-Methylenebis[2,6-Di-Tert-Butylphenol] Synonym
- Phenol, 4,4′-methylenebis[2,6-bis(1,1-dimethylethyl)- Synonym
- Phenol, 4,4′-methylenebis[2,6-di-tert-butyl- Synonym
- 4,4′-Methylenebis[2,6-bis(1,1-dimethylethyl)phenol Synonym
- Ionox 220 Synonym
- Bis(3,5-di-tert-butyl-4-hydroxyphenyl)methane Synonym
- Di(3,5-di-tert-butyl-4-hydroxyphenyl)methane Synonym
- Ionox 220 Antioxidant Synonym
- 3,3′,5,5′-Tetra-tert-butyl-4,4′-dihydroxydiphenylmethane Synonym
- Ethyl 702 Synonym
- Binox M Synonym
- MB 1 (antioxidant) Synonym
- 4,4′-Methylenebis[2,6-di-tert-butylphenol] Synonym
- Antioxidant E 702 Synonym
- Bis(4-hydroxy-3,5-di-tert-butylphenyl)methane Synonym
- E 702 Synonym
- MB 1 Synonym
- LZ-MB 1 Synonym
- Ethyl 728 Synonym
- Antioxidant 702 Synonym
- Antioxidant 728 Synonym
- Ethanox 702 Synonym
- Ethyl Antioxidant 702 Synonym
- Ethyl Antioxidant 728 Synonym
- Vanlube DTB Synonym
- H 301/92 Synonym
- Hitec 4702 Synonym
- NSC 30551 Synonym
- Ionol 220 Synonym
- Antioxidant 4426 Synonym
- Agidol 23 Synonym
- Ethanox 4702 Synonym
- Antioxidant T 511 Synonym
- AO 4426 Synonym
- 4,4′-Methylene-bis-2,6-tert-butylphenol Synonym
- T 511 Synonym
- 2,6-Di-tert-butyl-4-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phenol Synonym
- 2,6-Ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.67 g/mol | CAS Common Chemistry |
| 424.6690000000002 g/mol | RDKit | |
| 424.669 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=CC(=CC1C(C)(C)C)CC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDWVSAYEQPLWMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | 4,4′-Methylenebis[2,6-di-tert-butylphenol] | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 7.878600000000009 | RDKit |
| 7.8786 | RDKit | |
| 8.35 | chempirical lib | |
| Molar Refractivity | 133.81960000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5862 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 424.334130648 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 |
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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 = 424.67 g/mol. Edit any field — others recompute live.
