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6683-19-8

Basic Information
CAS No.: 6683-19-8
Name: Pentaerythritol tetrakis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate)
Article Data: 20
Molecular Structure:
Molecular Structure of 6683-19-8 (Pentaerythritol tetrakis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate))
Formula: C73H108O12
Molecular Weight: 1177.65
Synonyms: Ralox 630;Irganox 1040;Hostanox O 10;Sumilizer BP 101;Benzenepropanoic acid,3,5-bis(1,1-dimethylethyl)- 4-hydroxy-,2,2-bis[[3-[3,5-bis(1,1- dimethylethyl)-4-hydroxyphenyl]-1- oxopropoxy]methyl]-1,3-propanediyl ester;Anox 20AM;Fenozan 23;Tetrakis[methylene(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)]methane;Dovernox 10;Tetrakis [methylene(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)]methane;Irganox 1010FF;Naugard 10;Tetraalkofen BPE;Irganox 1010FP;Tominox TT;Anox 20;Antioxidant 1010;Fenozan 22;CSFC 110;Antioxidant1010;Irganox 1010;Pentaerythritol Tetrakis;Eunox AO-1010;Tetrakis[methylene-3(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate]methane;Pentaerythritol tetrakis [3-(3,5-ditertbutyl-4-hydroxy phenyl ) propionate];AO3;Tetrakis [methylene-3 (3?5?di-t-butyl-4-hydroxyphenyl) propionate] methane;Tetrakis [methylene (3,5-di-t-butyl-4-hydroxyhydrocinnamate)] methane;Tetrakis methylene (3,5-di-t-butyl-4-hydroxyhydrocinnamate) methane;Bostex 537;AO 1010;Pentaerythrityl tetrakis-(3,5-di-tert-butyl-4-hydroxyphenyl)-propionate;
EINECS: 229-722-6
Density: 1.077 g/cm3
Melting Point: 115-118 °C (dec.)(lit.)
Boiling Point: 1005.8 °C at 760 mmHg
Flash Point: 247.3 °C
Appearance: white to slightly yellowish crystalline powder
Safety: 22-24/25
PSA: 186.12000
LogP: 15.87920
Synthetic route
115-77-5

Pentaerythritol

6386-38-5

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

6683-19-8

ester of 3,5-di-tert-butyl-4-hydroxyphenylpropionic acid and pentaerythritol

Conditions
ConditionsYield
With sodium montmorillonite In methanol at 130 - 140℃; under 22502.3 - 30003 Torr; for 7h; Reagent/catalyst; Inert atmosphere;98%
With 1-butyl-3-methylimidazolium hydroxide at 185℃; for 7h; Temperature; Reagent/catalyst;96.7%
With sodium carbonate; potassium carbonate; phenol at 140 - 145℃; under 19.502 - 97.5098 Torr; for 10h;52%
57852-58-1

C73H107O12

A

6683-19-8

ester of 3,5-di-tert-butyl-4-hydroxyphenylpropionic acid and pentaerythritol

B

C73H106O12

Conditions
ConditionsYield
Rate constant; Thermodynamic data; rate constant of the disproportionation;
463-84-3

tetrahydroxymethane

6386-38-5

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

6683-19-8

ester of 3,5-di-tert-butyl-4-hydroxyphenylpropionic acid and pentaerythritol

Conditions
ConditionsYield
Neat (no solvent);
84633-54-5

tris[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyloxymethyl](hydroxymethyl)methane

6386-38-5

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

6683-19-8

ester of 3,5-di-tert-butyl-4-hydroxyphenylpropionic acid and pentaerythritol

Conditions
ConditionsYield
lithium hydroxide; zinc(II) octanoate at 175℃; for 3 - 27h; Product distribution / selectivity;
zinc diacetate; lithium acetate at 180℃; for 1 - 23.5h; Product distribution / selectivity;
zinc(II) acetylacetonate; lithium acetate for 4 - 10h; Product distribution / selectivity;
51590-67-1

monobutyltin oxide

856335-90-5

oxalic acid monohydrate

6386-38-5

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

6683-19-8

ester of 3,5-di-tert-butyl-4-hydroxyphenylpropionic acid and pentaerythritol

Conditions
ConditionsYield
With nitrogen In water
Downstream Products
32687-77-7
6386-38-5
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 3,5-Di-tert-butyl-4-hydroxy-hydrocinnamic acid, neopentanetetrayl ester , with cas registry number of 6683-19-8, has other registry numbers including (1) 103843-13-6 ; (2) 12634-41-2 ; (3) 127337-64-8 ; (4) 131611-06-8 ; (5) 132503-83-4 ; (6) 137500-49-3 ; (7) 145526-73-4 ; (8) 154508-64-2 ; (9) 156511-60-3 ; (10) 5106-16-1 ; (11) 60005-82-5 ; (12) 67894-72-8 ; (13) 678997-54-1 ; (14) 68882-58-6 ; (15) 702667-02-5 ; (16) 70695-00-0 ; (17) 913283-07-5 ; (18) 98584-37-3. Its systematic name is called 3-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2-bis({[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}methyl)propyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate .

Physical properties about this chemical are: (1) ACD/LogP: 18.89 ; (2) # of Rule of 5 Violations: 3 ; (3) ACD/LogD (pH 5.5): 18.89 ; (4) ACD/LogD (pH 7.4): 18.89 ; (5) ACD/BCF (pH 5.5): 1000000 ; (6) ACD/BCF (pH 7.4): 1000000 ; (7) ACD/KOC (pH 5.5): 10000000 ; (8) ACD/KOC (pH 7.4): 10000000 ; (9) #H bond acceptors: 12 ; (10) #H bond donors: 4 ; (11) #Freely Rotating Bonds: 36 ; (12) Index of Refraction: 1.535 ; (13) Molar Refractivity: 340.44 cm3 ; (14) Molar Volume: 1093.1 cm3 ; (15) Surface Tension: 39.2 dyne/cm ; (16) Density: 1.077 g/cm3 ; (17) Flash Point: 247.3 °C ; (18) Enthalpy of Vaporization: 151.83 kJ/mol ; (19) Boiling Point: 1005.8 °C at 760 mmHg ; (20) Melting point: 115-118 °C (dec.).

Uses of 3,5-Di-tert-butyl-4-hydroxy-hydrocinnamic acid, neopentanetetrayl ester :
This chemical belongs to the classes of Aromatic Esters; Organics; Polymer Additives; Polymer Science; Stabilizers. It is widely used in hotworking of polypropylene and polyethylene, formaldehyde, ABS resin, etc. which can prolong the service life of plastic products.

When you are using this chemical, please be cautious about it as the following:
This material is low toxicity by ingestion. When heated to decomposition, it emits acrid smoke and irritating vapors. Avoid contact with skin and eyes. Do not breathe dust during use it.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(OCC(COC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)COC(=O)CCc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)CCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C ;
(2) InChI:InChI=1/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3;
(3) InChIKey:BGYHLZZASRKEJE-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 unreported 10gm/kg (10000mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 42(7), Pg. 74, 1977.

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