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Home> Encyclopedia >   /  Catalyst and Auxiliary  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Laboratory Chemicals  /  Basic Organic Chemicals
2082-79-3 structure

n-octadecyl (3-[3,5-di-tert-butyl-4-hydroxyphenyl]propionate)

Iupac Name:octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CAS No.:2082-79-3
EINECS(EC#): 218-216-0
Molecular Weight:530.86500
Molecular Formula:C35H62O3 (isomer)
1. Names and Identifiers
1.1 Synonyms

&beta 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic Acid Stearyl Ester 3,5-Di-tert-butyl-4-hydroxyhydrocinnamic acid,octadecyl ester ANITOXIDANT 1076 Antioxidant Irganox 1076 Antioxidant1076 ao4 At 1076 Ethanox 376 Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, octadecyl ester irganox Irganox 1076 Irganox-1076 irganox1906 Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propiona Octadecyl 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionate RALOX 530 Stearyl 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionate Thanox1076

1.2 Inchi
1.3 InChkey
1.4 Canonical Smiles
2. 3D Conformer
3. Properties
3.1 Appearance
White crystalline powder
3.2 Density
0.929 g/cm3
3.3 Melting Point
3.4 Boiling Point
568.1ºC at 760 mmHg
3.5 Refractive Index
3.6 Flash Point
3.7 Solubility
Insoluble SOLVENT
3.8 Stability
Stable. Combustible. Dust/air mixtures are potentially explosive. Incompatible with strong oxidizing agents, strong acids, strong bases.
3.8 Stability
3.9 HS Code
4. Safety and Handling
4.1 Hazard Codes
4.2 Risk Statements
4.3 Safety Statements
4.4 PackingGroup
4.5 Specification

The?IUPAC name of this chemical is?octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate. With the?CAS registry number 2082-79-3,?it is also named as?Hydrocinnamic acid, 3,5-di-t-butyl-4-hydroxy-, octadecyl ester;?Irganox 1076.?The product's categories are?industrial / fine chemicals; aromatic esters; polymer additives; polymer science; stabilizers.?It is white crystalline powder?which is soluble in benzene, acetone, esters and other solvents, and insoluble in water.?In addition, Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate is?stable, combustible and incompatible with strong oxidizing agents, strong acids, strong bases. Dust/air mixtures are potentially explosive.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 13.93; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.93; (4)ACD/LogD (pH 7.4): 13.93; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 24; (8)Index of Refraction: 1.486; (9)Molar Refractivity: 164.25 cm3; (10)Molar Volume: 571.1 cm3; (11)Polarizability: 65.11×10-24 cm3; (12)Surface Tension: 33.6 dyne/cm; (13)Enthalpy of Vaporization: 88.44 kJ/mol; (14)Vapour Pressure: 1.64E-13 mmHg at 25°C; (15)Rotatable Bond Count: 23; (16)Tautomer Count: 2; (17)Exact Mass: 530.469896; (18)MonoIsotopic Mass: 530.469896; (19)Topological Polar Surface Area: 46.5; (20)Heavy Atom Count: 38.

Uses of Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate: It is an excellent antioxidant?which is widely used in polyolefin, polyoxymethylene, ABS resin,?rubber and petroleum products.

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 gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
2.?InChI: InChI=1/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.


2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)


Precautionary statement(s)








2.3 Other hazards which do not result in classification


8. Computational chemical data
  • Molecular Weight:530.86500g/mol
  • Molecular Formula:C35H62O3
  • Compound Is Canonicalized:True
  • Exact Mass:530.47
  • Monoisotopic Mass:530.47
  • Complexity:561
  • Rotatable Bond Count:23
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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