Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Buy offers
  • Encyclopedia
  • Suppliers
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
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
1.3 InChkey
SSDSCDGVMJFTEQ-UHFFFAOYSA-N
1.4 Canonical Smiles
CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
2. 3D Conformer
3. Properties
3.1 Appearance
White crystalline powder
3.2 Density
0.929 g/cm3
3.3 Melting Point
50-52°C(lit.)
3.4 Boiling Point
568.1ºC at 760 mmHg
3.5 Refractive Index
1.487
3.6 Flash Point
>230°F
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
2918290000
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26-S37/39
4.4 PackingGroup
Z01
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.
1. SMILES: O=C(OCCCCCCCCCCCCCCCCCC)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C;
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.

5. MSDS

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)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

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
  • CACTVS Substructure Key Fingerprint: AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSgmAIyDoAABgCI AiDSCAACAAAgIAAAiAEECIgIJjKCERKCcAAkwBEImAeIyOCPoAACAAAIAABAAAQAABAAAAAAAAAA AA==
10. Recommended Suppliers
Global(223)Suppliers
Purity:131 Packing:57kg FOB Price:2032 USD/Kilogram Inquire
  • Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
  • Tel:86-571-85829152
  • Email:market@royalpharms.com
Purity:99(%) Packing:ribbon of gold foil FOB Price:1 USD/Kilogram Inquire
  • Products:Division I, the main production Lead acetate phenylacetamide Cyromazine quality is very good!
  • Tel:86-311-66561638
  • Email:xing@yan-xi.com
Purity:99%%min Packing:bags /drum /aluminum foil or according to sclient requirement FOB Price:1 USD/Gram Inquire
  • Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates.
  • Tel:86-431-81915458
  • Email:cathytan@jltely.com
Purity:95%, 99% Packing:clients requirement FOB Price:2 USD/Kilogram Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
Purity:99%min Packing:125kg/drum FOB Price:1 USD/Kilogram Inquire
  • Products:pharmaceutical intermediates, biochemistry and customized chemicals, special chemicals, organic and inorganic chemicals, medical devices, electronic chemicals and biological sciences
  • Tel:+86-0592-5567629
  • Email:sales@chemzhongyuan.com
Purity: Packing: Inquire
  • Products:Our company is an internationally oriented research based pharmaceutical company with headquarters located in Hangzhou,China.
  • Tel:86-571-87758773
  • Email:balas@utanpharma.com
Purity:98.0% min Packing:25kg/carton FOB Price:4400 USD/Metric Ton Inquire
  • Products:Industrial and fine chemicals, ApIs, lab reagent and supplier, food and food additives
  • Tel:86-27-82645123
Purity:99% Packing:100g/ bag, 2 kg/ bag, 25kg/ carton or as required FOB Price:1 USD/Kilogram Inquire
  • Products:Benzocaine,Oxandrolone,Boldenone undecylenate,Sildenafil citrate,Testosterone,Trenbolone acetate,Cialis
  • Tel:86-27-59721024
Purity:99%min Packing:1kg/aluminium foil bag or as required FOB Price:1 USD/Kilogram Inquire
  • Products:Pharmaceutical Intermediate; Pharmaceutical Raw Materials; Raw Steroid Powders; Raw Hormone Powders; etc
  • Tel:86-188-74586545
Purity:99% Packing:25KG/carton , drum or bag Inquire
  • Products:antioxidant 697,1024,1098,1010,168,3114,626,1076,DSTDP,DLTDP ,B215,B225,B900,B561 ,412S,2246 etc, UV absorbent : 326,327,328,329,531,UV 0 , UV P , etc , Light Stabilizer : 622,944,770,292 etc ,
  • Tel:0086-22-59952083