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3,5-Di-Tert-Butylcatechol
CAS: 1020-31-1 | C14H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1020-31-1
Molecular Formula:
C14H22O2
Molecular Mass:
222.33 g/mol
Names and Synonyms:
3,5-Di-Tert-Butylcatechol
1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)-
Pyrocatechol, 3,5-di-tert-butyl-
3,5-Bis(1,1-dimethylethyl)-1,2-benzenediol
4,6-Di-tert-butylpyrocatechol
3,5-Di-tert-butylpyrocatechol
3,5-Di-t-butylcatechol
3,5-Di-tert-butyl-1,2-benzenediol
3,5-Di-tert-butylcatechol
3,5-Di-tert-butyl-1,2-dihydroxybenzene
3,5-Di-tert-butyl-o-hydroquinone
4,6-Di-tert-butyl-1,2-benzenediol
3,5-Bis(tert-butyl)catechol
NSC 59767
DTBQH2
3,5-Di-tert-Butyl-1,2-Hydroxybenzene
3,5-Ditert-butylbenzene-1,2-diol
Identifiers:
SMILES:
CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1
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
Key Properties
Melting Point
99-100 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.33 g/mol | CAS Common Chemistry |
| 222.32799999999997 g/mol | RDKit | |
| 222.161979944 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 |
| Molar Refractivity | 67.17160000000005 | RDKit |
