Bis(2-ethylhexyl)phthalate-3,4,5,6-d4（DEHP-d4） - ≥98% , CAS No.93951-87-2

CAS: 93951-87-2 Cat. No.: B354700 Molecular Weight: 394.58 EC Number: 685-199-8 PubChem CID: 16213881

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

Overview

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

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

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768245
• Canonical Smiles: [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
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)[2H])[2H]
• WGK Germany: 1
• Alternate CAS: 117-81-7（unlabelled）
• PubChem CID: 16213881
• Molecular Weight: 394.58

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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: 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

Chemical and Physical Properties

• Solubility: Soluble in chloroform, and ethyl acetate.
• Sensitivity: Moisture sensitive；light sensitive
• Refractive Index: n20D1.49 (Predicted)
• Boil Point(°C): 231° C (lit.) at 5 mmHg
• Melt Point(°C): -50° C (lit.)
• Molecular Weight: 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