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Molecule
3,5-Di-Tert-Butylcatechol
CAS: 1020-31-1 · C14H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1020-31-1
- Molecular Formula
- C14H22O2
- Molecular Mass
- 222.33 g/mol
Identifiers
CAS Registry Number
1020-31-1
SMILES
CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1
InChI Key
PJZLSMMERMMQBJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
Names and Synonyms
- 3,5-Di-Tert-Butylcatechol Systematic Name
- 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)- Synonym
- Pyrocatechol, 3,5-di-tert-butyl- Synonym
- 3,5-Bis(1,1-dimethylethyl)-1,2-benzenediol Synonym
- 4,6-Di-tert-butylpyrocatechol Synonym
- 3,5-Di-tert-butylpyrocatechol Synonym
- 3,5-Di-t-butylcatechol Synonym
- 3,5-Di-tert-butyl-1,2-benzenediol Synonym
- 3,5-Di-tert-butylcatechol Synonym
- 3,5-Di-tert-butyl-1,2-dihydroxybenzene Synonym
- 3,5-Di-tert-butyl-o-hydroquinone Synonym
- 4,6-Di-tert-butyl-1,2-benzenediol Synonym
- 3,5-Bis(tert-butyl)catechol Synonym
- NSC 59767 Synonym
- DTBQH2 Synonym
- 3,5-Di-tert-Butyl-1,2-Hydroxybenzene Synonym
- 3,5-Ditert-butylbenzene-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.33 g/mol | CAS Common Chemistry |
| 222.32799999999997 g/mol | RDKit | |
| 222.328 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(C=C(C1O)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJZLSMMERMMQBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | 3,5-Di-tert-butylcatechol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.6928000000000036 | RDKit |
| 3.6928 | RDKit | |
| 3.81 | chempirical lib | |
| Molar Refractivity | 67.17160000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 222.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 222.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O2.
