1,2-Ethanediol, 1,1,2,2-tetrakis(4-methylphenyl)- , CAS No.913-86-0

CAS: 913-86-0 Cat. No.: E1049843 Molecular Weight: 422.57 PubChem CID: 136698

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)(C(C3=CC=C(C=C3)C)(C4=CC=C(C=C4)C)O)O
• IUPAC Name: 1,1,2,2-tetrakis(4-methylphenyl)ethane-1,2-diol
• InChIKey: UWVQXJFNNKWNLZ-UHFFFAOYSA-N
• INCHI: 1S/C30H30O2/c1-21-5-13-25(14-6-21)29(31,26-15-7-22(2)8-16-26)30(32,27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28/h5-20,31-32H,1-4H3
• Isomeric SMILES: CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)(C(C3=CC=C(C=C3)C)(C4=CC=C(C=C4)C)O)O
• PubChem CID: 136698
• Molecular Weight: 422.57
• Reaxy-Rn: 2016556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2016556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Stilbenes Diphenylmethanes Toluenes Tertiary alcohols 1,2-diols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisabolane sesquiterpenoid - Sesquiterpenoid - Stilbene - Diphenylmethane - Toluene - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

• Molecular Weight: 422.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 422.225 Da
• Monoisotopic Mass: 422.225 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 472.000
• 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