Ditridecyl Phthalate (mixture of branched chain isomers) , CAS No.75359-31-8

CAS: 75359-31-8 Cat. No.: D350836 Molecular Weight: 530.83

Synonyms

1-Tridecanol, phthalate | 1,2-Benzenedicarboxylic acid, 1,2-ditridecyl ester | W-109434 | Phthalic acid, bis-tridecyl ester | SCHEMBL81945 | Di(tridecyl) phthalate | Ditridecyl phthalate, AldrichCPR | Nuoplaz | P0307 | Ditridecyl 1,2-benzenedicarboxylate

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Tridecanol, phthalate | 1, 2-Benzenedicarboxylic acid, 1, 2-ditridecyl ester | W-109434 | Phthalic acid, bis-tridecyl ester | SCHEMBL81945 | Di(tridecyl) phthalate | Ditridecyl phthalate, AldrichCPR | Nuoplaz | P0307 | Ditridecyl 1, 2-benzenedicarboxylate

Storage

Argon charged, Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504751659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751659
• Canonical Smiles: CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC
• IUPAC Name: ditridecyl benzene-1,2-dicarboxylate
• InChIKey: YCZJVRCZIPDYHH-UHFFFAOYSA-N
• INCHI: 1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC
• Alternate CAS: 119-06-2
• Molecular Weight: 530.83
• Reaxy-Rn: 2023076
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2023076&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

• Refractive Index: 1.48
• Flash Point(°C): 242 °C
• Molecular Weight: 530.800 g/mol
• XLogP3: 14.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 28
• Exact Mass: 530.434 Da
• Monoisotopic Mass: 530.434 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 499.000
• 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. Yingjian Ma, Junyao Li, Qinshu Yang, Fengyu Li, Lei Wang, Pengkun Yan, Xinyu Guo, Rui Zhao, Yucheng Gu, Yong Xu, Xuemin Wu.  (2024)  Redox-Responsive Nanopesticides Based on Natural Polymers for Environmentally Safe Delivery of Pesticides with Enhanced Foliar Dispersion and Washout Resistance.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:39226432] [10.1021/acs.jafc.4c05391]