Di(propylene glycol) dibenzoate - ≥80% , CAS No.27138-31-4

CAS: 27138-31-4 Cat. No.: D111363 Molecular Weight: 326.39 EC Number: 248-258-5

GRADE & PURITY ≥80%

Synonyms

Tox21_202280 | NCGC00259829-01 | 1,1'-Dimethyl-2,2'-oxydiethyl dibenzoate | CAS-27138-31-4 | DTXCID507921 | NCGC00254168-01 | DTXSID6027921 | UNII-9QQI0RSO3H | 2-Propanol,1,1'-oxybis-,dibenzoate(9ci) | 1,1'-oxybis(propane-2,1-diyl) dibenzoate | Oxybis(pro

Storage

Room temperature

Shipped In

Normal

Overview

Di(propylene glycol) dibenzoate (DPGDB) is a widely used plasticizer that has ether linkages linked with two benzoate groups.

DPGDB may be used as a diluent for the preparation of polysulfone membranes by heat induced phase separation. It finds potential applications in water treatment and food processing. It may also be used as a plasticizer with poly(vinyl) chloride (PVC) for the fabrication of diamond coated PVC.

Specifications

Synonyms

Tox21_202280 | NCGC00259829-01 | 1, 1'-Dimethyl-2, 2'-oxydiethyl dibenzoate | CAS-27138-31-4 | DTXCID507921 | NCGC00254168-01 | DTXSID6027921 | UNII-9QQI0RSO3H | 2-Propanol, 1, 1'-oxybis-, dibenzoate(9ci) | 1, 1'-oxybis(propane-2, 1-diyl) dibenzoate | Oxybis(pro

Specifications & Purity

≥80%

Storage

Room temperature

Shipped In

Normal

Purity

≥80%

Names and Identifiers

• Pubchem Sid: 488187270
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187270
• Canonical Smiles: CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
• IUPAC Name: 1-(2-benzoyloxypropoxy)propan-2-yl benzoate
• InChIKey: IZYUWBATGXUSIK-UHFFFAOYSA-N
• INCHI: 1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
• Isomeric SMILES: CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
• WGK Germany: 2
• Molecular Weight: 326.39
• Reaxy-Rn: 13281876
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13281876&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 Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Ether - Dialkyl ether - 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

Associated Targets(Human)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20/D 1.528
• Flash Point(°F): 113 °C
• Flash Point(°C): 113°C
• Boil Point(°C): 232 °C/5 mmHg
• Molecular Weight: 342.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 342.147 Da
• Monoisotopic Mass: 342.147 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1