GRADE & PURITY ≥98%

Synonyms

bis(2-ethylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate | MS-26636 | DTXSID20584155 | Phthalic acid, bis-2-ethylhexyl ester D4 | D99071 | BIS(2-ETHYLHEXYL)PHTHALATE (RING-D4) | DEHP-3,4,5,6-d4 | Deuterated DEHP | Deuterated bis(2-ethylhexyl)phtha

Storage

Protected from light,Room temperature

Shipped In

Normal

Descripción general

Bis(2-ethylhexyl)phthalate-3,4,5,6-d4 (DEHP-3,4,5,6-d4) is an isotope labeled pesticide standard used for food and environmental analyses.

Specifications

Sinónimos

bis(2-ethylhexyl) 3, 4, 5, 6-tetradeuteriobenzene-1, 2-dicarboxylate | MS-26636 | DTXSID20584155 | Phthalic acid, bis-2-ethylhexyl ester D4 | D99071 | BIS(2-ETHYLHEXYL)PHTHALATE (RING-D4) | DEHP-3, 4, 5, 6-d4 | Deuterated DEHP | Deuterated bis(2-ethylhexyl)phtha

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504768245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768245
• Sonrisas canónicas: [2H]c1c([2H])c([2H])c(C(=O)OCC(CC)CCCC)c(c1[2H])C(=O)OCC(CC)CCCC
• IUPAC Name: bis(2-ethylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
• InChIKey: BJQHLKABXJIVAM-SAQXESPHSA-N
• INCHI: 1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/i11D,12D,15D,16D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)[2H])[2H]
• WGK Alemania: 1
• CAS alternativo: 117-81-7（unlabelled）
• PubChem CID: 16213881
• Peso molecular: 394.58

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

Propiedades químicas y físicas

• Solubilidad: Soluble in chloroform, and ethyl acetate.
• Sensibilidad: Moisture sensitive；light sensitive
• Índice de refracción: n20D1.49 (Predicted)
• Punto de ebullición (°C): 231° C (lit.) at 5 mmHg
• Punto de fusión (°C): -50° C (lit.)
• Peso molecular: 394.600 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 394.302 Da
• Monoisotopic Mass: 394.302 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1