Dibutylhydroxyphenylpropionic acid stearyl ester

Inquiry

Molecular Formula:

C35H62O3

Molecular Weight:

530.87

CAS Number:

2082-79-3

Catalog Number:

2082-79-3

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

Canonical 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.

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.

Computed Properties

XLogP3

13.8

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

530.46989584 g/mol

Monoisotopic Mass

530.46989584 g/mol

Topological Polar Surface Area

46.5Å²

Heavy Atom Count

Formal Charge

Complexity

561

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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

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