Diundecyl Phthalate - ≥95% , CAS No.3648-20-2

CAS: 3648-20-2 Cat. No.: D350552 Fórmula: C₃₀H₅₀O₄ Peso molecular: 474.72 Número EC: 222-884-9

GRADE & PURITY ≥95%

Synonyms

Tox21_202509 | HSDB 5132 | DSSTox_CID_5215 | DTXCID205215 | 1,2-Benzenedicarboxylic acid, diundecyl ester | BS-16664 | SY025981 | Diundecylphthalate | RQV46346WV | CAS-3648-20-2 | DTXSID7025215 | C30H50O4 | SCHEMBL110916 | UNII-RQV46346WV | di-n-undecylph

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Tox21_202509 | HSDB 5132 | DSSTox_CID_5215 | DTXCID205215 | 1,2-Benzenedicarboxylic acid, diundecyl ester | BS-16664 | SY025981 | Diundecylphthalate | RQV46346WV | CAS-3648-20-2 | DTXSID7025215 | C30H50O4 | SCHEMBL110916 | UNII-RQV46346WV | di-n-undecylph

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504752931

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752931

Sonrisas canónicas

CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC

IUPAC Name

diundecyl benzene-1,2-dicarboxylate

InChIKey

QQVHEQUEHCEAKS-UHFFFAOYSA-N

INCHI

1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3

Isómeros SMILES

CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC

Peso molecular

474.72

Reaxy-Rn

1894045

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1894045&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: 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

Objetivos asociados (humanos)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Chloroform (Slightly), Ethyl Acetate (Slightly)
• Punto de ebullición (°C): 267° C at 0.4 kPa
• Punto de fusión (°C): 155.88° C (Predicted)
• Peso molecular: 474.700 g/mol
• XLogP3: 12.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 24
• Exact Mass: 474.371 Da
• Monoisotopic Mass: 474.371 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 446.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3648-20-2, the molecular formula is C30H50O4, and the molecular weight is 474.72 g/mol. InChIKey QQVHEQUEHCEAKS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.