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3-Tert-Butyl-4-Hydroxyanisole
CAS: 121-00-6 | C11H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-00-6
Molecular Formula:
C11H16O2
Molecular Mass:
180.25 g/mol
Names and Synonyms:
3-Tert-Butyl-4-Hydroxyanisole
Phenol, 2-(1,1-dimethylethyl)-4-methoxy-
Phenol, 2-tert-butyl-4-methoxy-
2-(1,1-Dimethylethyl)-4-methoxyphenol
3-BHA
4-Methoxy-2-tert-butylphenol
2-tert-Butyl-4-methoxyphenol
3-tert-Butyl-4-hydroxyanisole
4-Methoxy-6-tert-butylphenol
o-tert-Butyl-p-methoxyphenol
tert-Butyl-2-methoxy-4-phenol
3-tert-Butyl-p-hydroxyanisole
3-(1,1-Dimethylethyl)-4-hydroxyanisole
4-Hydroxy-3-tert-butylanisole
2-tert-Butyl-p-methoxyphenol
Identifiers:
SMILES:
COc1ccc(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
Key Properties
Boiling Point
134-137 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
62-63 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 180.25 g/mol | CAS Common Chemistry |
| 180.24699999999999 g/mol | RDKit | |
| 180.115029752 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0587 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 134-137 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(OC)C=C1C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MRBKEAMVRSLQPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | 3-tert-Butyl-4-hydroxyanisole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.6983000000000006 | RDKit |
| Molar Refractivity | 53.35880000000004 | RDKit |
