3-Benzylpentanedioic acid - ≥95% , CAS No.32386-49-5

CAS: 32386-49-5 Cat. No.: B1331695 Summenformel: C₁₂H₁₄O₄ Molekulargewicht: 222.24 EG-Nummer: 860-281-8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)CC(CC(=O)O)CC(=O)O

IUPAC Name

3-benzylpentanedioic acid

InChIKey

QHKFYKDZHMELQR-UHFFFAOYSA-N

INCHI

1S/C12H14O4/c13-11(14)7-10(8-12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)

Molekulargewicht

222.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 222.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 227.000
• 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