Diheptyl phthalate - analytical standard , CAS No.3648-21-3

CAS: 3648-21-3 Cat. No.: D113356 Formule: C₂₂H₃₄O₄ Poids moléculaire: 362.5 Beilstein Registry Number: 2336623 Numéro CE: 222-885-4

GRADE & PURITY Analytical standard

Synonyms

Phthalic acid, bis-n-heptyl ester 100 microg/mL in Acetonitrile | 1,2-Benzenedicarboxylic acid diheptyl ester | BIDD:ER0462 | HSDB 344 | FT-0624936 | CHEBI:34677 | HY-W011103 | 1,2-Benzenedicarboxylic acid, diheptyl ester | Tox21_303892 | SY040431 | C22H3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Phthalic acid, bis-n-heptyl ester 100 microg/mL in Acetonitrile | 1,2-Benzenedicarboxylic acid diheptyl ester | BIDD:ER0462 | HSDB 344 | FT-0624936 | CHEBI:34677 | HY-W011103 | 1,2-Benzenedicarboxylic acid, diheptyl ester | Tox21_303892 | SY040431 | C22H3

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

• Pubchem Sid: 528775883
• Sourires canoniques: CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
• IUPAC Name: diheptyl benzene-1,2-dicarboxylate
• InChIKey: JQCXWCOOWVGKMT-UHFFFAOYSA-N
• INCHI: 1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
• Isomères SMILES: CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
• WGK Allemagne: 3
• RTECS: TI1090000
• Poids moléculaire: 362.5
• Beilstein: 2336623
• Reaxy-Rn: 2336623
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2336623&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
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: diester - phthalate ester

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

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: 1.483-1.485
• Point d'éclair (°F): 235.4 °F - closed cup
• Point d'éclair (°C): 113 °C - closed cup
• Point d'ébullition (°C): 194-196°C
• Point de fusion (°C): -46°C
• Poids moléculaire: 362.500 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 362.246 Da
• Monoisotopic Mass: 362.246 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 344.000
• 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

Références

1. Leng Yue, Sun Yonghai, Huang Wei, Lv Chengyu, Cui Jingyan, Li Tiezhu, Wang Yongjun.  (2021)  Identification of dicyclohexyl phthalate as a glucocorticoid receptor antagonist by molecular docking and multiple in vitro methods.  MOLECULAR BIOLOGY REPORTS,  48  (4): (3145-3154).  [PMID:33881729] [10.1007/s11033-021-06303-2]