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Molecule
Tert-Butylhydroquinone
CAS: 1948-33-0 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1948-33-0
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
1948-33-0
SMILES
CC(C)(C)c1cc(O)ccc1O
InChI Key
BGNXCDMCOKJUMV-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
Names and Synonyms
- Tert-Butylhydroquinone Common Name
- Mono-tert-butylhydroquinone Synonym
- 1,4-Benzenediol, 2-(1,1-dimethylethyl)- Synonym
- Hydroquinone, tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)-1,4-benzenediol Synonym
- tert-Butylhydroquinone Synonym
- 2-tert-Butylhydroquinone Synonym
- tert-Butyl-1,4-benzenediol Synonym
- TBHQ Synonym
- MTBHQ Synonym
- Mono-tertiarybutylhydroquinone Synonym
- t-Butylhydroquinone Synonym
- 2-tert-Butyl-1,4-benzenediol Synonym
- 2-(1,1-Dimethylethyl)hydroquinone Synonym
- 2-(tert-Butyl)-p-hydroquinone Synonym
- Banox 20BA Synonym
- Tenox TBHQ Synonym
- 2-tert-Butyl-1,4-hydroquinone Synonym
- 2-tert-Butyl-1,4-dihydroxybenzene Synonym
- t-Butylhydroquinone Synonym
- Tenox 20 Synonym
- NSC 4972 Synonym
- Keniox 20 Synonym
- tert-Butyldihydroxybenzene Synonym
- 2-t-Butylhydroquinone Synonym
- MC-TB 20 Synonym
- Grindox 450 Synonym
- Grindox 204 Synonym
- tert-Butyl-1,4-dihydroxybenzene Synonym
- 2-tert-Butyl-4-hydroxyphenol Synonym
- Stearer TBH Synonym
- PI 172 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butylhydroquinone | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(O)C(=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGNXCDMCOKJUMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126.5-128.5 °C | CAS Common Chemistry |
| Name | tert-Butylhydroquinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.395300000000001 | RDKit |
| 2.3953 | RDKit | |
| 2.25 | chempirical lib | |
| Molar Refractivity | 48.47160000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
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.
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MW = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
