Dibutylhydroxyphenylpropionic acid stearyl ester
Product Information
Molecular Formula
C35H62O3
Molecular Weight
530.87
Description
Antioxidant
Synonyms
IRGANOX 1076; 3-(3',5'-DI-TERT-BUTYL-4'-HYDROXYPHENYL)PROPIONIC ACID STEARYL ESTER; 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONIC ACID STEARYL ESTER; 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid octadecyl ester; RALOX(R) 530; N-OCTADECYL 3-(3',5
IUPAC Name
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
InChI Key
SSDSCDGVMJFTEQ-UHFFFAOYSA-N
Boiling Point
177-179 °C/3 mmHg(lit.)
Melting Point
50-55 °C
Flash Point
235.4 °F
Purity
99%
Density
0.929 g/cm3
Solubility
water, 6.088e-009 mg/L @ 25 °C (est)
Appearance
white crystalline powder
Application
Irganox: Trademark for a series of complex, high-molecular-weight stabilizers that inhibit oxidation and thermal degradation of many organic materials. They contain multifunctional chemical groupings. Several are hindered polyphenols. Used in process that results in inclusion into or onto matrix; in polymers industry; as stabilizer; as antioxidant.
Refractive Index
n20/D 1.542 (lit.)
Stability
Stable. Combustible. Dust/air mixtures are potentially explosive. Incompatible with strong oxidizing agents, strong acids, strong bases.
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Causes skin irritation.
H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Precautionary Statement
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Computed Properties
XLogP3
13.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
23
Exact Mass
530.46989584 g/mol
Monoisotopic Mass
530.46989584 g/mol
Topological Polar Surface Area
46.5Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
561
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| EP-3839002-A1 | Hot-melt adhesive composition | 2019-12-20 |
| EP-3839004-A1 | Hot melt adhesive composition | 2019-12-20 |
| WO-2021123000-A1 | Hot melt adhesive composition | 2019-12-20 |
| WO-2021123070-A1 | Hot-melt adhesive composition | 2019-12-20 |
| WO-2021123352-A1 | Retinol-based serum | 2019-12-20 |
| WO-2021124726-A1 | Fiber-reinforced resin molding material, fiber-reinforced resin molded article, and method for manufacturing fiber-reinforced resin molded article | 2019-12-20 |
| WO-2021125236-A1 | Biaxially oriented polyester film and method for producing same | 2019-12-20 |
| WO-2021125292-A1 | Methacrylic copolymer, production method therefor, methacrylic copolymer composition, and molded body | 2019-12-20 |
| EP-3838936-A1 | Curable compositions comprising multistage polymers | 2019-12-19 |
| WO-2021123413-A1 | Curable compositions comprising multistage polymers | 2019-12-19 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 22313384 | 2012-01-01 | Time- and temperature-dependent migration studies of Irganox 1076 from plastics into foods and food simulants | Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment |
| 20433921 | 2010-08-01 | Polymorphism of Irganox 1076: Discovery of new forms and direct characterization of the polymorphs on a medical device by Raman microspectroscopy | European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V |
| 19809898 | 2010-01-01 | Effect of high-pressure/temperature (HP/T) treatments of in-package food on additive migration from conventional and bio-sourced materials | Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment |
| 17448492 | 2007-07-15 | Interfacial behavior of common food contact polymer additives | Journal of colloid and interface science |
| 16497524 | 2006-11-01 | Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods | Journal of molecular graphics & modelling |
| 16201617 | 2005-09-15 | Combustion products of plastics as indicators for refuse burning in the atmosphere | Environmental science & technology |
| 15864868 | 2005-02-01 | Feasibility study for the development of certified reference materials for specific migration testing. Part 2: estimation of diffusion parameters and comparison of experimental and predicted data | Food additives and contaminants |
| 12173646 | 2002-07-01 | Temperature-promoted large-volume solute enrichment in column-switching miniaturized liquid chromatography: determination of an antioxidant | The Analyst |
| 11820500 | 2002-02-01 | Influence of solvent absorption on the migration of Irganox 1076 from LDPE | Food additives and contaminants |
| 10989984 | 2000-07-01 | Steroid hormone activity of flavonoids and related compounds | Breast cancer research and treatment |
