Didecyl phthalate - analytical standard, for environmental analysis , CAS No.84-77-5

CAS: 84-77-5 Cat. No.: D104485 분자식: C₂₈H₄₆O₄ 분자량: 446.66 Beilstein Registry Number: 1893077 EC 번호: 201-561-6

GRADE & PURITY Analytical standard, for Environmental analysis

Synonyms

Q27116217 | SCHEMBL49699 | NCGC00248608-01 | didecyl benzene-1,2-dicarboxylate | Didecyl phthalate, analytical standard | Didecyl 1,2-Benzenedicarboxylate | EINECS 201-561-6 | MFCD00041915 | Phthalic acid, bis-n-decyl ester | Phthalic acid, bis-n-decyl es

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

Q27116217 | SCHEMBL49699 | NCGC00248608-01 | didecyl benzene-1,2-dicarboxylate | Didecyl phthalate, analytical standard | Didecyl 1,2-Benzenedicarboxylate | EINECS 201-561-6 | MFCD00041915 | Phthalic acid, bis-n-decyl ester | Phthalic acid, bis-n-decyl es

사양 및 순도

analytical standard, for environmental analysis

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

분석 표준물질, 환경 분석을 위해

이름과 식별자

• Pubchem Sid: 528775898
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528775898
• 정식 스마일: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC
• IUPAC Name: didecyl benzene-1,2-dicarboxylate
• InChIKey: PGIBJVOPLXHHGS-UHFFFAOYSA-N
• INCHI: 1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
• 이성체 SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC
• WGK 독일: 1
• RTECS: TI0900000
• 분자량: 446.66
• Beilstein: 1893077
• Reaxy-Rn: 1893077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1893077&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: 2-hydroxyisophthalic acid

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

• 굴절률: 1.479-1.484
• 발화점(°C): 232℃
• 끓는점(°C): 261°C
• 녹는점(°C): 4°C
• 분자량: 446.700 g/mol
• XLogP3: 11.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 22
• Exact Mass: 446.34 Da
• Monoisotopic Mass: 446.34 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• 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. Leng Yue, Sun Yonghai, Huang Wei, Lv Chengyu, Cui Jingyan, Li Tiezhu, Wang Yongjun.  (2021)  Identification of dicyclohexyl phthalate as a glucocorticoid receptor antagonist by molecular docking and multiple in vitro methods.  MOLECULAR BIOLOGY REPORTS,  48  (4): (3145-3154).  [PMID:33881729] [10.1007/s11033-021-06303-2]

2. Yi Hao, Yuan Gao, Luyao Gao, Yulian He, Yingying Niu, Sameer Hussain, Ruixia Gao, Lisa D. Pfefferle, M. Shahid, Sicen Wang.  (2021)  Amphiphilic core–shell magnetic adsorbents for efficient removal and detection of phthalate esters.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.129817]

3. Luyao Gao, Yuhai Tang, Chaofeng Wang, Lu Yao, Junjie Zhang, Ruixia Gao, Xiaoshuang Tang, Tie Chong, Huan Zhang.  (2019)  Highly-efficient amphiphilic magnetic nanocomposites based on a simple sol-gel modification for adsorption of phthalate esters.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:31121431] [10.1016/j.jcis.2019.05.031]

4. Jianjun Shu, Pengfei Xie, Danni Lin, Rongfeng Chen, Jiang Wang, Beibei Zhang, Mingming Liu, Hanlan Liu, Fan Liu.  (2013)  Two highly stable and selective solid phase microextraction fibers coated with crown ether functionalized ionic liquids by different sol–gel reaction approaches.  ANALYTICA CHIMICA ACTA,      [PMID:24331051] [10.1016/j.aca.2013.11.006]