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Molecule
4-Tert-Butylcatechol
CAS: 98-29-3 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-29-3
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
98-29-3
SMILES
CC(C)(C)c1ccc(O)c(O)c1
InChI Key
XESZUVZBAMCAEJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
Names and Synonyms
- 4-Tert-Butylcatechol Systematic Name
- 1,2-Benzenediol, 4-(1,1-dimethylethyl)- Synonym
- Pyrocatechol, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)-1,2-benzenediol Synonym
- 4-tert-Butylcatechol Synonym
- 4-tert-Butylpyrocatechol Synonym
- p-tert-Butylcatechol Synonym
- 4-tert-Butyl-1,2-dihydroxybenzene Synonym
- 4-tert-Butylcatechin Synonym
- 4-tert-Butyl-1,2-benzenediol Synonym
- 1,2-Dihydroxy-4-tert-butylbenzene Synonym
- 4-(1,1-Dimethylethyl)benzene-1,2-diol Synonym
- 4-(1,1-Dimethylethyl)catechol Synonym
- 4-TBC Synonym
- p-tert-Butylpyrocatechol Synonym
- 4-tert-Butyl-o-catechol Synonym
- 5-tert-Butylcatechol Synonym
- NSC 5310 Synonym
- p-t-Butylcatechol Synonym
- NLC 10 Synonym
- Inhibitor NLC 10 Synonym
- Norpol 9853 Synonym
- Norpol Inhibitor 9853 Synonym
- TBC 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/4-tert-Butylcatechol | CAS Common Chemistry |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XESZUVZBAMCAEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.3 °C | CAS Common Chemistry |
| Name | 4-tert-Butylcatechol | 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 | 2.3953000000000015 | 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
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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.
