Back to Search
Molecule
2,6-Bis(1,1-Dimethylethyl)-4-Mercaptophenol
CAS: 950-59-4 · C14H22OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 950-59-4
- Molecular Formula
- C14H22OS
- Molecular Mass
- 238.40 g/mol
Identifiers
CAS Registry Number
950-59-4
SMILES
CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O
InChI Key
NFVMNXZFSKGLDR-UHFFFAOYSA-N
InChI
InChI=1S/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3
Names and Synonyms
- 2,6-Bis(1,1-Dimethylethyl)-4-Mercaptophenol Synonym
- Phenol, 2,6-bis(1,1-dimethylethyl)-4-mercapto- Synonym
- Phenol, 2,6-di-tert-butyl-4-mercapto- Synonym
- 2,6-Bis(1,1-dimethylethyl)-4-mercaptophenol Synonym
- 2,6-Di-tert-butyl-4-mercaptophenol Synonym
- 4-Mercapto-2,6-di-tert-butylphenol Synonym
- 3,5-Di-tert-butyl-4-hydroxythiophenol Synonym
- 3,5-Di-tert-butyl-4-hydroxybenzenethiol Synonym
- 2,6-Di-tert-butyl-4-thiophenol Synonym
- H 327/74 Synonym
- 2,6-Ditert-butyl-4-sulfanylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.40 g/mol | CAS Common Chemistry |
| 238.396 g/mol | RDKit | |
| 238.389 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=CC(S)=CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFVMNXZFSKGLDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-69 °C | CAS Common Chemistry |
| Name | 2,6-Bis(1,1-dimethylethyl)-4-mercaptophenol | 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 | 20.23 Ų | RDKit |
| LogP | 4.275900000000004 | RDKit |
| 4.2759 | RDKit | |
| 4.7 | chempirical lib | |
| Molar Refractivity | 72.75880000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 238.139136324 g/mol | RDKit |
| Boiling Point | 85-97 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 238.40 g/mol. Edit any field — others recompute live.
