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Tert-Butylhydroquinone
CAS: 1948-33-0 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1948-33-0
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
Tert-Butylhydroquinone
Mono-tert-butylhydroquinone
1,4-Benzenediol, 2-(1,1-dimethylethyl)-
Hydroquinone, tert-butyl-
2-(1,1-Dimethylethyl)-1,4-benzenediol
tert-Butylhydroquinone
2-tert-Butylhydroquinone
tert-Butyl-1,4-benzenediol
TBHQ
MTBHQ
Mono-tertiarybutylhydroquinone
t-Butylhydroquinone
2-tert-Butyl-1,4-benzenediol
2-(1,1-Dimethylethyl)hydroquinone
2-(tert-Butyl)-p-hydroquinone
Banox 20BA
Tenox TBHQ
2-tert-Butyl-1,4-hydroquinone
2-tert-Butyl-1,4-dihydroxybenzene
t-Butylhydroquinone
Tenox 20
NSC 4972
Keniox 20
tert-Butyldihydroxybenzene
2-t-Butylhydroquinone
MC-TB 20
Grindox 450
Grindox 204
tert-Butyl-1,4-dihydroxybenzene
2-tert-Butyl-4-hydroxyphenol
Stearer TBH
PI 172
Identifiers:
SMILES:
CC(C)(C)c1cc(O)ccc1O
InChI:
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
Key Properties
Melting Point
126.5-128.5 °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 | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| 166.099379688 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 |
| Molar Refractivity | 48.47160000000004 | RDKit |
