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

CAS: 84-77-5 Cat. No.: D104485 Molecular Weight: 446.66 Beilstein Registry Number: 1893077 EC Number: 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

Room temperature

Shipped In

Normal

Specifications

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

Specifications & Purity

analytical standard, for environmental analysis

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard, for Environmental analysis

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC
• WGK Germany: 1
• RTECS: TI0900000
• Molecular Weight: 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
    • 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: 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

Chemical and Physical Properties

• Refractive Index: 1.479-1.484
• Flash Point(°F): 232℃
• Flash Point(°C): 232℃
• Boil Point(°C): 261°C
• Melt Point(°C): 4°C
• Molecular Weight: 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

References

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]