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Methyl 3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl)Propionate
CAS: 6386-38-5 | C18H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6386-38-5
Molecular Formula:
C18H28O3
Molecular Mass:
292.42 g/mol
Names and Synonyms:
Methyl 3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl)Propionate
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester
Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester
Methyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate
Methyl β-3,5-di-tert-butyl-4-hydroxyphenylpropionate
Methylox
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid methyl ester
Methyl (3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Methyl 3,5-di-tert-butyl-4-hydroxy-β-phenylpropionate
Methyl 3-(3′,5′-di-tert-butyl-4′-hydroxyphenyl)propionate
Metilox
Methyl β-(4-hydroxy-3,5-di-tert-butylphenyl)propionate
Methyl 3-(4-hydroxy-3,5-di-tert-butylphenyl)propionate
Fenozan 1
Methyl β-(4-hydroxy-3,5-di-tert-butylphenyl)propanoate
Ralox 35
Phenosan methyl ester
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester
Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
Identifiers:
SMILES:
COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
Key Properties
Boiling Point
125-130 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
66-66.5 °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 | 292.42 g/mol | CAS Common Chemistry |
| 292.41900000000004 g/mol | RDKit | |
| 292.20384475599997 g/mol | RDKit | |
| Boiling Point | 125-130 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXMJCECEFTYEKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-66.5 °C | CAS Common Chemistry |
| Name | Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.092800000000003 | RDKit |
| Molar Refractivity | 85.84380000000006 | RDKit |
