Diisodecyl phthalate(DIDP) - analytical standard , CAS No.26761-40-0

CAS: 26761-40-0 Cat. No.: D105349 Peso molecular: 446.66 Beilstein Registry Number: 2171889 Número EC: 247-977-1

GRADE & PURITY Analytical standard

Synonyms

1,2-Benzenedicarboxylic acid, diisodecyl ester | CCRIS 6194 | FT-0606278 | Phthalic acid, diisodecyl ester | CAS-68515-49-1 | Diisodecylphthalate | AKOS015888325 | 1,2-Benzenedicarboxylic acid, bis(8-methylnonyl) ester | SCHEMBL22307 | Plasticized ddp | M

Storage

Room temperature

Shipped In

Normal

Descripción general

Soluble in alcohol, ketone, ether, ester, aliphatic hydrocarbons, aromatic hydrocarbons, and halogenated hydrocarbons; insoluble in glycerol, diols, and certain amines.The solubility in water is less than 0.01% (at 25°C).

Specifications

Sinónimos

1, 2-Benzenedicarboxylic acid, diisodecyl ester | CCRIS 6194 | FT-0606278 | Phthalic acid, diisodecyl ester | CAS-68515-49-1 | Diisodecylphthalate | AKOS015888325 | 1, 2-Benzenedicarboxylic acid, bis(8-methylnonyl) ester | SCHEMBL22307 | Plasticized ddp | M

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
• IUPAC Name: bis(8-methylnonyl) benzene-1,2-dicarboxylate
• InChIKey: ZVFDTKUVRCTHQE-UHFFFAOYSA-N
• INCHI: 1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
• Isómeros SMILES: CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
• WGK Alemania: 1
• RTECS: TI1270000
• CAS alternativo: 68515-49-1
• Peso molecular: 446.66
• Beilstein: 2171889
• Reaxy-Rn: 2171889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2171889&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: 2-hydroxyisophthalic acid

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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.483
• Punto de inflamación (°F): 527℉
• Punto de inflamación (°C): 275°C
• Punto de ebullición (°C): 250-257°C
• Punto de fusión (°C): -50°C
• Peso molecular: 446.700 g/mol
• XLogP3: 10.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 446.34 Da
• Monoisotopic Mass: 446.34 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 442.000
• 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

Referencias

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]

2. Tao Sun, Jian Shen, Hui Yan, Jingcheng Hao, Aiyou Hao.  (2012)  Stable vesicles assembled by “supramolecular amphiphiles” with double hydrophobic chains.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2012.08.045]