Diisodecyl phthalate(DIDP) - ≥99%(GC), mixture of isomers , CAS No.26761-40-0

CAS: 26761-40-0 Cat. No.: D105348 Molecular Weight: 446.66 Beilstein Registry Number: 2171889 EC Number: 247-977-1

GRADE & PURITY ≥99%(GC), mixture of isomers

Synonyms

1,2-Benzenedicarboxylic acid, diisodecyl ester | CCRIS 6194 | FT-0606278 | Phthalic acid, diisodecyl ester | CAS-68515-49-1 | Diisodecylphthalate | AKOS015888325 | 1,2-Benzenedicarboxylic acid, bis(8-methylnonyl) ester | SCHEMBL22307 | Plasticized ddp | M

Storage

Room temperature

Shipped In

Normal

Overview

Diisodecyl phthalate (DIDP) belongs to phthalate group, and is a dialkyl or aryl/alkyl diesters of phthalic acid. It is mostly used as a plasticizer in manufacturing polymers and other consumer products.

Specifications

Synonyms

1, 2-Benzenedicarboxylic acid, diisodecyl ester | CCRIS 6194 | FT-0606278 | Phthalic acid, diisodecyl ester | CAS-68515-49-1 | Diisodecylphthalate | AKOS015888325 | 1, 2-Benzenedicarboxylic acid, bis(8-methylnonyl) ester | SCHEMBL22307 | Plasticized ddp | M

Specifications & Purity

≥99%(GC), mixture of isomers

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488183228
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183228
• Canonical Smiles: CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
• IUPAC Name: bis(8-methylnonyl) benzene-1,2-dicarboxylate
• InChIKey: ZVFDTKUVRCTHQE-UHFFFAOYSA-N
• INCHI: 1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
• Isomeric SMILES: CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
• WGK Germany: 1
• RTECS: TI1270000
• Alternate CAS: 68515-49-1
• Molecular Weight: 446.66
• Beilstein: 2171889
• Reaxy-Rn: 2171889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2171889&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

• Solubility: Insoluble in water; Degree of Solubility in water: 0.28 mg/l 24 °C
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.483
• Flash Point(°F): 527℉
• Flash Point(°C): 275°C
• Boil Point(°C): 250-257°C
• Melt Point(°C): -50°C
• Molecular Weight: 446.700 g/mol
• XLogP3: 10.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• 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: 442.000
• 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. Tao Sun, Jian Shen, Hui Yan, Jingcheng Hao, Aiyou Hao.  (2012)  Stable vesicles assembled by “supramolecular amphiphiles” with double hydrophobic chains.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2012.08.045]