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Molecule
2,2′-Oxamidobis[Ethyl 3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl)Propionate]
CAS: 70331-94-1 · C40H60N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70331-94-1
- Molecular Formula
- C40H60N2O8
- Molecular Mass
- 696.93 g/mol
Identifiers
CAS Registry Number
70331-94-1
SMILES
CC(C)(C)c1cc(CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChI Key
OXWDLAHVJDUQJM-UHFFFAOYSA-N
InChI
InChI=1S/C40H60N2O8/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-19-17-41-35(47)36(48)42-18-20-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48)
Names and Synonyms
- 2,2′-Oxamidobis[Ethyl 3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl)Propionate] Systematic Name
- Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,1′-[(1,2-dioxo-1,2-ethanediyl)bis(imino-2,1-ethanediyl)] ester Synonym
- Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, (1,2-dioxo-1,2-ethanediyl)bis(imino-2,1-ethanediyl) ester Synonym
- XL 1 Synonym
- Naugard XL 1 Synonym
- 2,2′-Oxamidodiethyl bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] Synonym
- 2,2′-Oxamidobis[ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] Synonym
- N,N′-Bis(2-hydroxyethyl)oxamide bis[β-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] Synonym
- MD 697 Synonym
- MD 697 (antioxidant) Synonym
- ST 697 Synonym
- Naugard XL-I Synonym
- Omnistab AN 697 Synonym
- (oxalylbis(azanediyl))bis(ethane-2,1-diyl) bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 696.93 g/mol | CAS Common Chemistry |
| 696.9260000000002 g/mol | RDKit | |
| 696.926 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCOC(=O)CCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)C(=O)NCCOC(=O)CCC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H60N2O8/c1-37(2,3)27-21-25(22-28(33(27)45)38(4,5)6)13-15-31(43)49-19-17-41-35(47)36(48)42-18-20-50-32(44)16-14-26-23-29(39(7,8)9)34(46)30(24-26)40(10,11)12/h21-24,45-46H,13-20H2,1-12H3,(H,41,47)(H,42,48) | CAS Common Chemistry |
| InChI Key | InChIKey=OXWDLAHVJDUQJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 2,2′-Oxamidobis[ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 151.26 Ų | RDKit |
| LogP | 6.172000000000007 | RDKit |
| 6.172 | RDKit | |
| Molar Refractivity | 195.59299999999934 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 696.4349668799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 696.93 g/mol. Edit any field — others recompute live.
