Antioxidant 1010 6683-19-8 wiki

1. Names and Identifiers

1.1 Name: Antioxidant 1010
1.2 Synonyms: 3,5-Di-tert-butyl-4-hydroxyhydrocinnamic acid neopentanetetrayl ester ANTIOXIDANT 1010 IRGANOX 1010 antioxidant 1010 price Antioxidant Irganox 1010 BHPM Carbyltetramethylene tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) EINECS 229-722-6 GSTIOX 1010 Methanetetetrayltetramethanol tetrakis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] MFCD00059345 tetrakis[methylene-3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate]methane

1.3 CAS No.: 6683-19-8

1.4 CID: 64819

1.5 EINECS(EC#): 229-722-6

1.6 Molecular Formula: C73H108O12 (isomer)

1.7 Inchi: InChI=1S/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

1.8 InChkey: BGYHLZZASRKEJE-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

1.10 Isomers Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

2. Properties

2.1 Density: 1.077

2.1 Melting point: 115-118℃ (dec.)

2.1 Boiling point: 1005.8 oC at 760 mmHg

2.1 Refractive index: 1.535

2.1 Flash Point: 247.3 oC

2.2 Precise Quality: 1176.78000

2.2 PSA: 186.12000

2.2 logP: 15.87920

2.2 VaporDensity: 1.15

2.3 Appearance: DryPowder; DryPowder, OtherSolid; DryPowder, PelletsLargeCrystals; DryPowder, PelletsLargeCrystals, OtherSolid; OtherSolid; OtherSolid, Liquid; PelletsLargeCrystals; PelletsLargeCrystals, OtherSolid

2.4 Autoignition Temperature: 410 °C

2.5 pKa: 11.71±0.40(Predicted)

2.6 Water Solubility: Solubility in water: none

2.7 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Risk Statements: S22-S24/25

3.1 Safety Statements: S22;S24/25

3.1 Packing Group: Z01

3.1 Hazard Declaration: H412

3.1 RIDADR: 25kgs

3.1 Caution Statement: P273, P501

3.1 WGK Germany: -

3.1 RTECS: DA8340900

3.1 Report

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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3.2 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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3.3 Toxicity: LD50 unreported in mammal (species unspecified): 10gm/kg

4. 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

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5. Synthesis Route

6683-19-8Total: 5 Synthesis Route

115-77-5

6386-38-5 43 Suppliers

6683-19-8 270 Suppliers

Literatures:
Volod'Kin; Zaikov; Evteeva Russian Chemical Bulletin, 2012 , vol. 61, # 9 p. 1689 - 1693 Izv. Akad. Nauk, Ser. Khim., 2012 , # 9 p. 1673 - 1677,5
Yield: ~53%

463-84-3

6386-38-5 43 Suppliers

6683-19-8 270 Suppliers

Literatures:
WO2004/48312 A1, ; Page 7 ;
Yield: null

84633-54-5

6386-38-5 43 Suppliers

6683-19-8 270 Suppliers

Literatures:
WO2005/42463 A1, ; Page/Page column 4-6 ;
Yield: null

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6. Precursor and Product

precursor:

9004-34-6

84633-54-5

463-84-3

6228-26-8

51590-67-1

856335-90-5

6386-38-5

product :

32687-77-7

7. Other Information

7.0 Autoignition Temperature: 410 °C

7.1 Physical Dangers: Dust explosion possible if in powder or granular form, mixed with air.

7.2 Storage features: Separated from strong oxidants, strong bases and strong acids.

7.3 Fire Hazards: Combustible. Finely dispersed particles form explosive mixtures in air.

7.4 Spillage Disposal: Remove all ignition sources. Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting.

7.5 Inhalation Risk: A nuisance-causing concentration of airborne particles can be reached quickly when dispersed.

7.6 Effects Of Short Term Exposure: May cause mechanical irritation to the eyes and respiratory tract.

7.7 Fire Prevention: NO open flames. Prevent deposition of dust. Closed system, dust explosion-proof electrical equipment and lighting.

7.8 Inhalation Prevention: Avoid inhalation of dust.

7.9 Eye Pprevention: Wear safety spectacles.

7.10 First Aid

Fresh air, rest.

Rinse and then wash skin with water and soap.

Rinse with plenty of water (remove contact lenses if easily possible).

7.11 Mesh Entry Terms: Irganox 1010

7.12 Symptoms

Cough.

Redness.

7.13 Production: 10,000,000 - 50,000,000 lb

7.14 Manufacturing Info: Adhesive manufacturing|Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,1'-[2,2-bis[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]methyl]-1,3-propanediyl] ester: ACTIVE

7.15 Use Classification: EPA Safer Chemical Functional Use Classes -> Preservatives and Antioxidants|Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern

7.16 Characterization: Antioxidant 1010– a sterically hindered phenolic antioxidant – is a highly effective, non discoloring stabilizer for organic substrates such as plastics, synthetic fibers, elastomers, adhesives, waxes, oils and fats. It protects these substrates against thermo-oxidative degradation.

7.17 Application: Antioxidant 1010 can be applied in polyolefins, such as polyethylene, polypropylene, polybutene and olefin copolymers such as ethylene-vinylacetate copolymers. Also, its use is recommended for the processing of polymers such as polyacetals, polyamides and polyurethanes, polyesters, PVC, styrene homo- and copolymers, ABS, elastomers such as butyl rubber (IIR), SBS, SEBS, EPM and EPDM as well as other synthetic rubbers, adhesives, natural and synthetic tackifier resins, and other organic substrates.

7.18 Features/benefits: Antioxidant 1010 has good compatibility, high resistance to extraction and low volatility. It is odorless and tasteless. The product can be used in combination with other additives such as costabilizers (e. g. thioethers, phosphites, phosphonites), light stabilizers and other functional stabilizers.

7.19 Physical Properties

7.20 Health & Safety: Antioxidant 1010 exhibits a very low order of oral toxicity and does not present any abnormal problems in its handling or general use.

7.21 Uses: Pentaerythritol Tetrakis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate) is an antioxidant used in food packaging to prevent the spoilage and increase the shelf life of food products. It can be found mainly in food packages made of LDPE, HDPE, PP, PVC and PET.

7.22 Uses: Pentaerythritol Tetrakis(3-?(3,?5-?di-?tert-?butyl-?4-?hydroxyphenyl)?propionate) is an antioxidant used in food packaging to prevent the spoilage and increase the shelf life of food products. It can be found mainly in food packages made of LDPE, HDPE, PP, PVC and PET.

7.23 General Description: Pentaerythritol tetrakis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate) (PT) is a sterically hindered phenolic antioxidant and a heat stabilizer mainly used to enhance the oxidative resistance and protection against the toxicity of solvents. It has a glass transition temperature of 50℃ and can be annealed at room temperature.
PT can be used as an additive to protect biaxially-oriented propylene (BOPP) capacitor film from thermal oxidation on UV exposure. It can also be used as a standard material to study the gas-cluster ion sputtering (GCIS) using X-ray photoelectron microscopy (XPS) and Atomic force microscopy (AFM).

8. Computational chemical data

Molecular Weight: 1177.63142g/mol
Molecular Formula: C₇₃H₁₀₈O₁₂
Compound Is Canonicalized: True
XLogP3-AA: 19.4
Exact Mass: 1176.78407888
Monoisotopic Mass: 1176.78407888
Complexity: 1730
Rotatable Bond Count: 32
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 12
Topological Polar Surface Area: 186
Heavy Atom Count: 85
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: AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGgAACAAADgSgmAIyDoAABgCIAiDSCAACAAAgIAAAiAEECIgIJjKCERKCcAAlwBEImAeIyOCPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

9. Question & Answer

Applications of Antioxidant 1010 Jan 20 2021
Antioxidant 1010(AT1010,{tetrakis[methylene-3-(3,5-di-tert-butyl-4-hydroxylphenylpropionate)]methane, C73H108O12, FW 1177.65) is a high molecular weight hindered sterically phenolic antioxidant; very low volatility; food contact approval.Antioxidant 1010 is white powder, odorless and no pollution. ...

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