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Molecule
2,5-Bis(1,1,3,3-Tetramethylbutyl)-1,4-Benzenediol
CAS: 903-19-5 · C22H38O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 903-19-5
- Molecular Formula
- C22H38O2
- Molecular Mass
- 334.54 g/mol
Identifiers
CAS Registry Number
903-19-5
SMILES
CC(C)(C)CC(C)(C)c1cc(O)c(C(C)(C)CC(C)(C)C)cc1O
InChI Key
CLDZVCMRASJQFO-UHFFFAOYSA-N
InChI
InChI=1S/C22H38O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12,23-24H,13-14H2,1-10H3
Names and Synonyms
- 2,5-Bis(1,1,3,3-Tetramethylbutyl)-1,4-Benzenediol Systematic Name
- 1,4-Benzenediol, 2,5-bis(1,1,3,3-tetramethylbutyl)- Synonym
- Hydroquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)- Synonym
- 2,5-Bis(1,1,3,3-tetramethylbutyl)-1,4-benzenediol Synonym
- 2,5-Di-tert-octylhydroquinone Synonym
- 2,5-Bis(1,1,3,3-tetramethylbutyl)hydroquinone Synonym
- 88HQ Synonym
- 2,5-Di(1,1,3,3-tetramethylbutyl)hydroquinone Synonym
- DOHQ Synonym
- 2,5-Bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.54 g/mol | CAS Common Chemistry |
| 334.54400000000004 g/mol | RDKit | |
| 334.544 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(C(O)=CC1C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H38O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12,23-24H,13-14H2,1-10H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLDZVCMRASJQFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128.5-129.5 °C | CAS Common Chemistry |
| Name | 2,5-Bis(1,1,3,3-tetramethylbutyl)-1,4-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.525400000000008 | RDKit |
| 6.5254 | RDKit | |
| 6.93 | chempirical lib | |
| Molar Refractivity | 103.96760000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 334.287180456 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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40
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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 = 334.54 g/mol. Edit any field — others recompute live.
