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Antioxidant 245

CAS: 36443-68-2 | C34H50O8

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 36443-68-2
Molecular Formula: C34H50O8
Molecular Weight: 586.7660000000003 g/mol

Names and Synonyms:

Antioxidant 245
3-(1,1-Dimethylethyl)-4-hydroxy-5-methylbenzenepropanoic acid, 1,1′-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] ester
Triethylene glycol bis-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate]
Rianox 245
I 245
Antioxidant 2450
Ethylenebis(oxyethylene)bis-(3-(5-tert-butyl-4-hydroxy-m-tolyl)-propionate)
IG 245
Irganox 245FF
AT 245
Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate
XH 245
Chinox 245
Lowinox GP 45
Songnox 2450FF
IRG 245
Songnox 245
KY 2080
Ethylenebis(oxyethylene)bis(3-tert-butyl-4-hydroxy-5-methylbenzenepropanoate)
KY 586
Chemnox 245
TH 245
Hostanox 245
Ethylenebis(oxyethylene) bis[3-(5-tert-butyl-4-hydroxy-m-tolyl)propionate]
Triethylene glycol bis[β-(5-tert-butyl-4-hydroxy-3-methylphenyl)propionate]
PH 2450
Stabiace PH 2450
AO 245
Antioxidant 245
Irganox I 245
Selosol J 162
AO 70
ADK Stab AO 70
Tominokusu 917
Tominox 917
IR 245
Triethylene glycol bis[β-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate]
TK 12627
Triethylene glycol bis-[3-(3′-tert-butyl-4′-hydroxy-5′-methylphenyl)propionate]
Triethylene glycol bis[β-(3-tert-butyl-5-methyl-4-hydroxyphenyl)propionate]
Irganox 295
Triethylene glycol bis[3-(3-tert-butyl-5-methyl-4-hydroxyphenyl)propionate]
Irganox 245
Triethylene glycol bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate]
1,1′-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)] bis[3-(1,1-dimethylethyl)-4-hydroxy-5-methylbenzenepropanoate]
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,1′-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] ester

Identifiers:

SMILES:
Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChI:
InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 586.7660000000003 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 586.35056856 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 42 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 8 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 15 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 111.52000000000001 Ų RDKit

Physical Properties

Property Value Source
LogP 5.9946400000000075 RDKit
molecular_mass 586.77 g/mol Legacy Database
cas-canonical-smile O=C(OCCOCCOCCOC(=O)CCC=1C=C(C(O)=C(C1)C(C)(C)C)C)CCC=2C=C(C(O)=C(C2)C(C)(C)C)C None Legacy Database
cas-inchi InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3 None Legacy Database
cas-inchi-key InChIKey=QSRJVOOOWGXUDY-UHFFFAOYSA-N None Legacy Database
cas-name Antioxidant 245 None Legacy Database

Molar

Property Value Source
Molar Refractivity 163.28559999999968 RDKit

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