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4-Tert-Butylcatechol
CAS: 98-29-3 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-29-3
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
4-Tert-Butylcatechol
1,2-Benzenediol, 4-(1,1-dimethylethyl)-
Pyrocatechol, 4-tert-butyl-
4-(1,1-Dimethylethyl)-1,2-benzenediol
4-tert-Butylcatechol
4-tert-Butylpyrocatechol
p-tert-Butylcatechol
4-tert-Butyl-1,2-dihydroxybenzene
4-tert-Butylcatechin
4-tert-Butyl-1,2-benzenediol
1,2-Dihydroxy-4-tert-butylbenzene
4-(1,1-Dimethylethyl)benzene-1,2-diol
4-(1,1-Dimethylethyl)catechol
4-TBC
p-tert-Butylpyrocatechol
4-tert-Butyl-o-catechol
5-tert-Butylcatechol
NSC 5310
p-t-Butylcatechol
NLC 10
Inhibitor NLC 10
Norpol 9853
Norpol Inhibitor 9853
TBC
Identifiers:
SMILES:
CC(C)(C)c1ccc(O)c(O)c1
InChI:
InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
54.3 °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/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 |
| Molar Refractivity | 48.47160000000004 | RDKit |
