(Oxalylbis(azanediyl))bis(ethane-2,1-diyl) bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) - ≥97% , CAS No.70331-94-1

CAS: 70331-94-1 Cat. No.: O194682 Molecular Weight: 696.91 EC Number: 274-572-7

GRADE & PURITY ≥97%

Synonyms

(1,2-dioxoethylene)bis(iminoethylene) bis(3-(3,5-di-t-butyl-4-hydroxyphenyl)propionate) | (E)-Hex-2-enyl propionate | Antioxidant | EINECS 274-572-7 | 2,2 inverted exclamation mark -oxamidobis[ethyl 3-(3,5-di-t-butyl-4-hydroxyphenyl) propionate], Naugard

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(1, 2-dioxoethylene)bis(iminoethylene) bis(3-(3, 5-di-t-butyl-4-hydroxyphenyl)propionate) | (E)-Hex-2-enyl propionate | Antioxidant | EINECS 274-572-7 | 2, 2 inverted exclamation mark -oxamidobis[ethyl 3-(3, 5-di-t-butyl-4-hydroxyphenyl) propionate], Naugard

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756188
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756188
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: 2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• InChIKey: OXWDLAHVJDUQJM-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
• Molecular Weight: 696.91
• Reaxy-Rn: 11514866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11514866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Phenylpropanes Phenols Fatty acid esters Dicarboxylic acids and derivatives Secondary carboxylic acid amides Carboxylic acid esters Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpropane - Fatty acid ester - Phenol - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Acetone
• Melt Point(°C): 180 °C
• Molecular Weight: 696.900 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 18
• Exact Mass: 696.435 Da
• Monoisotopic Mass: 696.435 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 990.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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