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2,5-Bis(1,1-Dimethylpropyl)-1,4-Benzenediol
CAS: 79-74-3 | C16H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-74-3
- Molecular Formula
- C16H26O2
- Molecular Mass
- 250.38 g/mol
Identifiers
CAS Registry Number
79-74-3
SMILES
CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O
InChI Key
CZNRFEXEPBITDS-UHFFFAOYSA-N
InChI
InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3
Names and Synonyms
- 2,5-Bis(1,1-Dimethylpropyl)-1,4-Benzenediol Systematic Name
- 1,4-Benzenediol, 2,5-bis(1,1-dimethylpropyl)- Synonym
- Hydroquinone, 2,5-di-tert-pentyl- Synonym
- 2,5-Bis(1,1-dimethylpropyl)-1,4-benzenediol Synonym
- 2,5-Di-tert-amylhydroquinone Synonym
- 2,5-Bis(1,1-dimethylpropyl)hydroquinone Synonym
- Santovar A Synonym
- 2,5-Di-tert-pentylhydroquinone Synonym
- DAH Synonym
- DAHQ Synonym
- Antage DAH Synonym
- 2,5-Di-t-amylhydroquinone Synonym
- 2,5-Di(tert-amyl)-1,4-benzohydroquinone Synonym
- DTAHQ Synonym
- Lowinox AH 25 Synonym
- AH 25 Synonym
- 2,5-Di(tert-amyl)hydroquinone Synonym
- NSC 455 Synonym
- NSC 6267 Synonym
- Santovar TAHQ Synonym
- Nocrac DAH Synonym
- 2,5-Di-tert-pentyl-1,4-benzenediol Synonym
- Bostex 517 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.38 g/mol | CAS Common Chemistry |
| 250.38199999999995 g/mol | RDKit | |
| 250.382 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | OC=1C=C(C(O)=CC1C(C)(C)CC)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H26O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10,17-18H,7-8H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZNRFEXEPBITDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179.4-180.4 °C | CAS Common Chemistry |
| Name | 2,5-Bis(1,1-dimethylpropyl)-1,4-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.473000000000005 | RDKit |
| 4.473 | RDKit | |
| 4.59 | chempirical lib | |
| Molar Refractivity | 76.40560000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 250.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
Related
Related molecules
Other compounds with formula C16H26O2.
