Dibutyl Phthalate-d4 - ≥98 atom% D,≥98% , CAS No.93952-11-5

CAS: 93952-11-5 Cat. No.: D266106 Molecular Weight: 282.37 EC Number: 685-197-7

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

AKOS015916204 | 1ST1114D4 | dibutyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate | Dibutyl phthalate-3,4,5,6-d4 | Phthalic acid, bis-butyl ester D4 100 microg/mL in Acetonitrile | HY-Y0304S | Dibutyl (~2~H_4_)benzene-1,2-dicarboxylate | Dibutyl Phthalat

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Application

Isotope labelled analogue of Dibutyl Phthalate (D429495), a phthalate metabolite with genotoxic effect.

Specifications

Synonyms

AKOS015916204 | 1ST1114D4 | dibutyl 3, 4, 5, 6-tetradeuteriobenzene-1, 2-dicarboxylate | Dibutyl phthalate-3, 4, 5, 6-d4 | Phthalic acid, bis-butyl ester D4 100 microg/mL in Acetonitrile | HY-Y0304S | Dibutyl (~2~H_4_)benzene-1, 2-dicarboxylate | Dibutyl Phthalat

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
• IUPAC Name: dibutyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
• InChIKey: DOIRQSBPFJWKBE-ULDPCNCHSA-N
• INCHI: 1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/i7D,8D,9D,10D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCC)C(=O)OCCCC)[2H])[2H]
• Alternate CAS: 201-557-4 (Unlabeled)
• Molecular Weight: 282.37
• Reaxy-Rn: 1914064
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1914064&ln=

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: Chloroform (Slightly), Methanol (Slightly)
• Sensitivity: Light sensitive；Moisture sensitive
• Refractive Index: n20/D 1.492 (lit.)
• Boil Point(°C): 340 °C (lit.)
• Melt Point(°C): −35 °C (lit.)
• Molecular Weight: 282.370 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 282.177 Da
• Monoisotopic Mass: 282.177 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 4
• 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

References

1. Jiawei Zhou, Xiwei He, Zepeng Zhang, Gang Wu, Peng Liu, Depeng Wang, Peng Shi, Xu-Xiang Zhang.  (2024)  Chemical-toxicological insights and process comparison for estrogenic activity mitigation in municipal wastewater treatment plants.  WATER RESEARCH,      [PMID:38364463] [10.1016/j.watres.2024.121304]