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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 Mass:
586.77 g/mol
Names and Synonyms:
Antioxidant 245
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,1′-[1,2-ethanediylbis(oxy-2,1-ethanediyl)] ester
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
1,1′-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)] bis[3-(1,1-dimethylethyl)-4-hydroxy-5-methylbenzenepropanoate]
Triethylene glycol bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate]
Irganox 245
Triethylene glycol bis[3-(3-tert-butyl-5-methyl-4-hydroxyphenyl)propionate]
Irganox 295
Triethylene glycol bis[β-(3-tert-butyl-5-methyl-4-hydroxyphenyl)propionate]
Triethylene glycol bis-[3-(3′-tert-butyl-4′-hydroxy-5′-methylphenyl)propionate]
TK 12627
Triethylene glycol bis[β-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate]
IR 245
Tominox 917
Tominokusu 917
ADK Stab AO 70
AO 70
Selosol J 162
Irganox I 245
Antioxidant 245
AO 245
Stabiace PH 2450
PH 2450
Triethylene glycol bis[β-(5-tert-butyl-4-hydroxy-3-methylphenyl)propionate]
Ethylenebis(oxyethylene) bis[3-(5-tert-butyl-4-hydroxy-m-tolyl)propionate]
Hostanox 245
TH 245
Chemnox 245
KY 586
Ethylenebis(oxyethylene)bis(3-tert-butyl-4-hydroxy-5-methylbenzenepropanoate)
KY 2080
Songnox 245
IRG 245
Songnox 2450FF
Lowinox GP 45
Chinox 245
XH 245
Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate
AT 245
Irganox 245FF
IG 245
Ethylenebis(oxyethylene)bis-(3-(5-tert-butyl-4-hydroxy-m-tolyl)-propionate)
Antioxidant 2450
I 245
Rianox 245
Triethylene glycol bis-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate]
3-(1,1-Dimethylethyl)-4-hydroxy-5-methylbenzenepropanoic acid, 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 586.77 g/mol | CAS Common Chemistry |
| 586.7660000000003 g/mol | RDKit | |
| 586.35056856 g/mol | RDKit | |
| Canonical SMILES | 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QSRJVOOOWGXUDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Antioxidant 245 | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.52000000000001 Ų | RDKit |
| LogP | 5.9946400000000075 | RDKit |
| Molar Refractivity | 163.28559999999968 | RDKit |
