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3,5-Di-Tert-Butyl-4-Hydroxybenzyl Alcohol
CAS: 88-26-6 | C15H24O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
88-26-6
Molecular Formula:
C15H24O2
Molecular Mass:
236.35 g/mol
Names and Synonyms:
3,5-Di-Tert-Butyl-4-Hydroxybenzyl Alcohol
Benzenemethanol, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
Benzyl alcohol, 3,5-di-tert-butyl-4-hydroxy-
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenemethanol
2,6-Di-tert-butyl-4-hydroxymethylphenol
4-Hydroxymethyl-2,6-di-tert-butylphenol
Ionox 100
3,5-Di-tert-butyl-4-hydroxybenzyl alcohol
4-Hydroxy-3,5-di-tert-butylbenzyl alcohol
AO 754
Ethanox 754
3,5-Di-tert-butyl-4-hydroxyphenylmethanol
NSC 159133
3,5-Di-t-butyl-4-hydroxy-benzyl alcohol
Identifiers:
SMILES:
CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O
InChI:
InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3
Key Properties
Melting Point
137.9 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 236.35 g/mol | CAS Common Chemistry |
| 236.35499999999996 g/mol | RDKit | |
| 236.177630008 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=CC(=CC1C(C)(C)C)CO)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNURKXXMYARGAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137.9 °C | CAS Common Chemistry |
| Name | 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.479500000000003 | RDKit |
| Molar Refractivity | 71.42960000000005 | RDKit |
