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

CAS: 93952-11-5 Cat. No.: D266106 분자식: C₁₆H₁₈D₄O₄ 분자량: 282.37 EC 번호: 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

개요

Application

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

Specifications

동의어

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

사양 및 순도

≥98 atom% D,≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥98 atom% D,≥98%

이름과 식별자

• Pubchem Sid: 528775876
• 정식 스마일: 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
• 이성체 SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCC)C(=O)OCCCC)[2H])[2H]
• 대체 CAS: 201-557-4 (Unlabeled)
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Chloroform (Slightly), Methanol (Slightly)
• 감도: Light sensitive；Moisture sensitive
• 굴절률: n20/D 1.492 (lit.)
• 끓는점(°C): 340 °C (lit.)
• 녹는점(°C): −35 °C (lit.)
• 분자량: 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

참고 문헌

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]