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Molecule
Tris(2-Methyl-4-Hydroxy-5-Tert-Butylphenyl)Butane
CAS: 1843-03-4 · C37H52O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1843-03-4
- Molecular Formula
- C37H52O3
- Molecular Mass
- 544.82 g/mol
Identifiers
CAS Registry Number
1843-03-4
SMILES
Cc1cc(O)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChI Key
PRWJPWSKLXYEPD-UHFFFAOYSA-N
InChI
InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3
Names and Synonyms
- Tris(2-Methyl-4-Hydroxy-5-Tert-Butylphenyl)Butane Common Name
- Phenol, 4,4′,4′′-(1-methyl-1-propanyl-3-ylidene)tris[2-(1,1-dimethylethyl)-5-methyl- Synonym
- m-Cresol, 4,4′,4′′-(1-methyl-1-propanyl-3-ylidene)tris[6-tert-butyl- Synonym
- 4,4′,4′′-(1-Methyl-1-propanyl-3-ylidene)tris[2-(1,1-dimethylethyl)-5-methylphenol] Synonym
- 1,1,3-Tris(2-methyl-5-tert-butyl-4-hydroxyphenyl)butane Synonym
- 1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane Synonym
- 1,1,3-Tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butane Synonym
- Topanol CA Synonym
- Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane Synonym
- 1,1,3-Tris(2′-methyl-4′-hydroxy-5′-tert-butylphenyl)butane Synonym
- Tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butane Synonym
- Trisalkofen BMB Synonym
- TPNC Synonym
- GSY 930 Synonym
- Mark AO 30 Synonym
- 1,1,3-Tris(3-tert-butyl-4-hydroxy-6-methylphenyl)butane Synonym
- 1,1,3-Tri(3-tert-butyl-4-hydroxy-6-methylphenyl)butane Synonym
- Mixxim AO 30 Synonym
- 1,1,3-Tris-(2-methyl-4-hydroxy-5-tertiary butylphenyl)butane Synonym
- ARKLS-DH 37 Synonym
- ADK Stab AO 30 Synonym
- 1,1,3-Tri(4-hydroxy-2-methyl-5-tert-butylphenyl)butane Synonym
- ADK-ARKLS DH 37 Synonym
- AO 30 Synonym
- Lowinox CA 22 Synonym
- 1,1,3-Tris-(2′-methyl-4′-hydroxy-5′-t-butylphenyl)butane Synonym
- Adeka ARKLS DH 37 Synonym
- TCA Synonym
- Seenox 336 Synonym
- OS 930 Synonym
- Antioxidant CA Synonym
- CA Synonym
- ADK-AO 30 Synonym
- 1,1,3-Tris (2-methyl-4-hydroxy-5-tert-butylphenyl) butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.82 g/mol | CAS Common Chemistry |
| 544.8200000000003 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(C(=CC1C(C)(C)C)C(C2=CC(=C(O)C=C2C)C(C)(C)C)CC(C3=CC(=C(O)C=C3C)C(C)(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PRWJPWSKLXYEPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201 °C | CAS Common Chemistry |
| Name | Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 9.946859999999996 | RDKit |
| 9.9469 | RDKit | |
| 9.86 | chempirical lib | |
| Molar Refractivity | 169.5063999999996 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5135 | RDKit |
| 0.51 | chempirical lib | |
| Exact Mass | 544.391645524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 544.82 g/mol. Edit any field — others recompute live.
