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| CAS No.: | 6386-38-5 |
|---|---|
| Name: | Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C18H28O3 |
| Molecular Weight: | 292.419 |
| Synonyms: | Hydrocinnamicacid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester (7CI,8CI);3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoicacid methyl ester;3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid methylester;Fenozan 1;Methyl (3,5-di-tert-butyl-4-hydroxyphenyl)propionate;Methyl3,5-di-tert-butyl-4-hydroxy-b-phenylpropionate;Methyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate;Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate;Methyl3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate;Methyl3-(4-hydroxy-3,5-di-tert-butylphenyl)propionate;Methyl b-(4-hydroxy-3,5-di-tert-butylphenyl)propanoate;Methyl b-(4-hydroxy-3,5-di-tert-butylphenyl)propionate;Methyl b-3,5-di-tert-butyl-4-hydroxyphenylpropionate;Methylox;Metilox;Phenosan methyl ester;Ralox 35; |
| EINECS: | 228-985-4 |
| Density: | 1.006g/cm3 |
| Melting Point: | 60-67 °C |
| Boiling Point: | 341.8°C at 760 mmHg |
| Flash Point: | 124.2°C |
| Solubility: | Almost insoluble in water, soluble in most organic solvents |
| Appearance: | White crystalline solid |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 46.53000 |
| LogP: | 4.09280 |
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Specification
The IUPAC name of Benzenepropanoic acid,3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester is methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate. With the CAS registry number 6386-38-5, it is also named as Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester. The product's categories are industrial / fine chemicals; aromatic esters; carboxylic. It is white crystalline solid which is almost insoluble in water and soluble in most organic solvents. The other registry numbers are 137754-49-5, 88731-45-7 and 96956-57-9. In addition, Benzenepropanoic acid,3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester is used as pharmaceutical intermediate.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.9; (4)ACD/LogD (pH 7.4): 4.9; (5)ACD/BCF (pH 5.5): 3111.67; (6)ACD/BCF (pH 7.4): 3111.61; (7)ACD/KOC (pH 5.5): 11012.33; (8)ACD/KOC (pH 7.4): 11012.15; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 85.49 cm3; (14)Molar Volume: 290.5 cm3; (15)Polarizability: 33.89×10-24 cm3; (16)Surface Tension: 33.5 dyne/cm; (17)Enthalpy of Vaporization: 60.87 kJ/mol; (18)Vapour Pressure: 3.97E-05 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Tautomer Count: 2; (21)Exact Mass: 292.203845; (22)MonoIsotopic Mass: 292.203845; (23)Topological Polar Surface Area: 46.5; (24)Heavy Atom Count: 21.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. Smiles: c1(cc(CCC(OC)=O)cc(c1O)C(C)(C)C)C(C)(C)C;
2. InChI: InChI=1/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.