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Molecule
Methyl 3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl)Propionate
CAS: 6386-38-5 · C18H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6386-38-5
- Molecular Formula
- C18H28O3
- Molecular Mass
- 292.42 g/mol
Identifiers
CAS Registry Number
6386-38-5
SMILES
COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI Key
PXMJCECEFTYEKE-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl)Propionate Systematic Name
- Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester Synonym
- Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester Synonym
- Methyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate Synonym
- Methyl β-3,5-di-tert-butyl-4-hydroxyphenylpropionate Synonym
- Methylox Synonym
- 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid methyl ester Synonym
- Methyl (3,5-di-tert-butyl-4-hydroxyphenyl)propionate Synonym
- Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate Synonym
- Methyl 3,5-di-tert-butyl-4-hydroxy-β-phenylpropionate Synonym
- Methyl 3-(3′,5′-di-tert-butyl-4′-hydroxyphenyl)propionate Synonym
- Metilox Synonym
- Methyl β-(4-hydroxy-3,5-di-tert-butylphenyl)propionate Synonym
- Methyl 3-(4-hydroxy-3,5-di-tert-butylphenyl)propionate Synonym
- Fenozan 1 Synonym
- Methyl β-(4-hydroxy-3,5-di-tert-butylphenyl)propanoate Synonym
- Ralox 35 Synonym
- Phenosan methyl ester Synonym
- 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester Synonym
- Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.42 g/mol | CAS Common Chemistry |
| 292.41900000000004 g/mol | RDKit | |
| 292.419 g/mol | RDKit | |
| 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 |
| 4.0928 | RDKit | |
| Molar Refractivity | 85.84380000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 292.20384475599997 g/mol | RDKit |
| Boiling Point | 125-130 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 292.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H28O3.
