Basic information
- CAS
13417-12-4- Standard SMILES
CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
CFXCGWWYIDZIMU-UHFFFAOYSA-N- Molecular formula
- C25H42O3
- Average molar mass
- 390.6 g/mol
- Monoisotopic mass
- 390.3133952
Overview
Octyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamate is a carboxylic ester.
Names & identifiers
- Preferred name
- Octyl beta-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
- IUPAC
- octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
- English name
- Octyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
- Molecular formula
- C25H42O3
- Molecular weight
- 390.6
Names & synonyms
Antioxidant 113513417-12-4DTXSID60273995Octyl beta-(3,5-di-tert-butyl-4-hydroxyphenyl)propionateRefChem:1093832DTXCID70196484Antioxidant 390IRG 1135Irganox 1135Irganox-1135Songnox 1135Songnox 1135LQ
Show more names
Octyl 3-(3,5-Di-t-butyl-4-hydroxyphenyl)propionateBenzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octyl ester
Vanlube BHCOctyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamateOctyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoateMFCD09750420Octyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamateoctyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoateOctyl 3,5-di-tert-butyl-4-hydroxy-hydrocinnamate3,?5-Bis(1,?1-?dimethylethyl)?-?4-?hydroxy-benzenepropanoic Acid C7-?9-?Branched Alkyl Esters
Database identifiers
- CAS
13417-12-4- PubChem CID
- 9908458
- DTXSID
DTXSID60273995- ChEBI
CHEBI:181742- Nikkaji
- J1.186.010I
Properties
Computed structural properties
- XLogP
- 8.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Boiling point
- 444.4 · 444.4±40.0 °C(Predicted)
- Density
- 0.961 · 0.961±0.06 g/cm3(Predicted)
- solubility
- Chloroform, Dichloromethane, Ethyl Acetate
- form
- Oil
- pka
- 12.33 · 12.33±0.40(Predicted)
- color
- Orange
Chemistry & industry
Applications
UsesOctyl 3-(3,5-Di-t-butyl-4-hydroxyphenyl)propionat is an intermediate in synthesizing 7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione (D493755), an antioxidant naturally found in aerial parts of Gmelina asiatica Linn (Verbenaceae). It is also found in essential oils of some Stachys species from Mediterranean area. It is an impurity of Irganox used in the food packaging.
Suppliers2 total
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Additional notes
DefinitionChEBI: Octyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamate is a carboxylic ester.
Related reactions
1 records
Compound notes
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