3-(4-Tert-butylphenyl)-2-oxopropanoic acid - ≥98% , CAS No.100612-75-7

CAS: 100612-75-7 Cat. No.: T952679 Molecular Weight: 220.260 EC Number: 985-945-5

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)CC(=O)C(=O)O
• IUPAC Name: 3-(4-tert-butylphenyl)-2-oxopropanoic acid
• InChIKey: HXQKWGQEVYRRIT-UHFFFAOYSA-N
• INCHI: 1S/C13H16O3/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
• Molecular Weight: 220.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpyruvic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpyruvic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyruvic acid derivatives
• Alternative Parents: Phenylpropanoic acids Phenylpropanes Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - 3-phenylpropanoic-acid - Phenylpropane - Alpha-keto acid - Keto acid - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
• 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: 220.260 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 220.11 Da
• Monoisotopic Mass: 220.11 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• 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