Monoundecyl Phthalate - ≥98% , CAS No.51622-03-8

CAS: 51622-03-8 Cat. No.: M334170 Fórmula: C₁₉H₂₈O₄ Peso molecular: 320.42

GRADE & PURITY ≥98%

Synonyms

SCHEMBL183761 | DTXSID10199570 | EINECS 257-323-7 | 2-undecoxycarbonylbenzoic acid | Undecyl hydrogen phthalate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL183761 | DTXSID10199570 | EINECS 257-323-7 | 2-undecoxycarbonylbenzoic acid | Undecyl hydrogen phthalate

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488187333
• Sorrisos canónicos: CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
• IUPAC Name: 2-undecoxycarbonylbenzoic acid
• InChIKey: CAZKHBNCZSWFFM-UHFFFAOYSA-N
• INCHI: 1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)
• SMILES isoméricas: CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
• Peso molecular: 320.42
• Reaxy-Rn: 1886737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1886737&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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

Propriedades químicas e físicas

• Peso molecular: 320.400 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 320.199 Da
• Monoisotopic Mass: 320.199 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 340.000
• 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