Diisopropyl phthalate - analytical standard , CAS No.605-45-8

CAS: 605-45-8 Cat. No.: D106941 Molecular Weight: 250.29 Beilstein Registry Number: 1972723 EC Number: 210-086-3

GRADE & PURITY Analytical standard

Synonyms

NSC 15315 | Phthalic Acid Diisopropyl Ester | 1,2-Benzenedicarboxylic acid, 1,2-bis(1-methylethyl) ester | NSC 15315 | SY052278 | di-i-propyl phthalate | DTXCID0020731 | InChI=1/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H | AKOS0

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 15315 | Phthalic Acid Diisopropyl Ester | 1, 2-Benzenedicarboxylic acid, 1, 2-bis(1-methylethyl) ester | NSC 15315 | SY052278 | di-i-propyl phthalate | DTXCID0020731 | InChI=1/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H, 1-4H | AKOS0

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C
• IUPAC Name: dipropan-2-yl benzene-1,2-dicarboxylate
• InChIKey: QWDBCIAVABMJPP-UHFFFAOYSA-N
• INCHI: 1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3
• Isomeric SMILES: CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C
• WGK Germany: 3
• RTECS: TI1350000
• Molecular Weight: 250.29
• Beilstein: 1972723
• Reaxy-Rn: 1972723
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1972723&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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.49
• Boil Point(°C): 302°C
• Melt Point(°C): 20 °C
• Molecular Weight: 250.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 250.121 Da
• Monoisotopic Mass: 250.121 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 266.000
• 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]