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

CAS: 93952-11-5 Cat. No.: D266106 分子式: C₁₆H₁₈D₄O₄ 分子量: 282.37 EC番号: 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

概要

Application

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

Specifications

同義語

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

仕様と純度

≥98 atom% D,≥98%

保管条件

Store at 2-8°C,Protected from light

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98 atom% D,≥98%

名前と識別子

• パブケム・シド: 528775876
• カノニカル・スマイル: 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
• 異性体SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCC)C(=O)OCCCC)[2H])[2H]
• 代替CAS番号: 201-557-4 (Unlabeled)
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Chloroform (Slightly), Methanol (Slightly)
• 感度: Light sensitive；Moisture sensitive
• 屈折率: n20/D 1.492 (lit.)
• 沸点（°C）: 340 °C (lit.)
• 融点（°C）: −35 °C (lit.)
• 分子量: 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

参考文献

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]