Dihexadecyl phthalate - ≥97% , CAS No.13372-18-4

CAS: 13372-18-4 Cat. No.: D770664 Fórmula: C₄₀H₇₀O₄ Peso molecular: 614.9814

GRAU & PUREZA ≥97%

Storage

Room temperature

Shipped In

Normal

Especificações

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCCCCC

InChIKey

WKXCGJKBBBBNPF-UHFFFAOYSA-N

INCHI

1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-39(41)37-33-29-30-34-38(37)40(42)44-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28,31-32,35-36H2,1-2H3

SMILES isoméricas

CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCCCCC

Peso molecular

614.9814

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: Benzoyl derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - 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

• Ponto de inflamação (°C): 308.3 °C
• Ponto de ebulição (°C): 568.5°C at 760 mmHg
• Peso molecular: 615.000 g/mol
• XLogP3: 17.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 34
• Exact Mass: 614.527 Da
• Monoisotopic Mass: 614.527 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 579.000
• 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