Dicyclohexyl phthalate(DCHP) - analytical standard , CAS No.84-61-7

CAS: 84-61-7 Cat. No.: D108628 Fórmula: C₂₀H₂₆O₄ Peso molecular: 330.42 Beilstein Registry Number: 1889288 Número CE: 201-545-9

GRAU & PUREZA Analytical standard

Synonyms

1,2-Benzenedicarboxylic acid, dicyclohexyl ester | SCHEMBL29302 | Dicyclohexylphthalate | W-104111 | CAS-84-61-7 | UNII-CGD15M7H2N | CHEBI:34693 | 1,2-Benzenedicarboxylic acid, 1,2-dicyclohexyl ester | DICYCLOHEXYL PHTHALATE [HSDB] | NSC6101 | NSC-6101 |

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

1,2-Benzenedicarboxylic acid, dicyclohexyl ester | SCHEMBL29302 | Dicyclohexylphthalate | W-104111 | CAS-84-61-7 | UNII-CGD15M7H2N | CHEBI:34693 | 1,2-Benzenedicarboxylic acid, 1,2-dicyclohexyl ester | DICYCLOHEXYL PHTHALATE [HSDB] | NSC6101 | NSC-6101 |

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528775892

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528775892

Sorrisos canónicos

C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3

IUPAC Name

dicyclohexyl benzene-1,2-dicarboxylate

InChIKey

VOWAEIGWURALJQ-UHFFFAOYSA-N

INCHI

1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

SMILES isoméricas

C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3

WGK Alemanha

1

RTECS

TI0889000

Número UN

3082

Grupo de embalagem

III

Peso molecular

330.42

Beilstein

1889288

Reaxy-Rn

1889288

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1889288&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: Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - 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: Phthalates

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

Alvos associados (não humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: 1.485
• Ponto de inflamação (°F): 356.0 - 374.0 °F
• Ponto de inflamação (°C): 207℃
• Ponto de ebulição (°C): 200-235°C
• Ponto de fusão (°C): 62-65°C
• Peso molecular: 330.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 330.183 Da
• Monoisotopic Mass: 330.183 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 381.000
• 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