Dihexyl Phthalate - ≥97% , CAS No.84-75-3

CAS: 84-75-3 Cat. No.: P101985 Formula: C₂₀H₃₀O₄ Molecular Weight: 334.45 EC Number: 201-559-5

GRADE & PURITY ≥97%

Synonyms

Dihexyl 1,2-benzenedicarboxylate | KCXZNSGUUQJJTR-UHFFFAOYSA-N | N-Dihexyl phthalate | AI3-04274 | Dihexylester kyseliny ftalove | Q26841288 | DTXCID505068 | 1,2-Benzenedioic acid dihexyl ester | S10762 | 42MAH1QFG5 | Dihexyl phthalate, analytical standar

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Dihexyl 1,2-benzenedicarboxylate | KCXZNSGUUQJJTR-UHFFFAOYSA-N | N-Dihexyl phthalate | AI3-04274 | Dihexylester kyseliny ftalove | Q26841288 | DTXCID505068 | 1,2-Benzenedioic acid dihexyl ester | S10762 | 42MAH1QFG5 | Dihexyl phthalate, analytical standar

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488180159

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180159

Canonical Smiles

CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

IUPAC Name

dihexyl benzene-1,2-dicarboxylate

InChIKey

KCXZNSGUUQJJTR-UHFFFAOYSA-N

INCHI

1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

Isomeric SMILES

CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

UN Number

3082

Packing Group

III

Molecular Weight

334.45

Reaxy-Rn

1886839

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1886839&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: Phthalates

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
• Refractive Index: 1.49
• Flash Point(°F): 177 °C
• Flash Point(°C): 177°C
• Boil Point(°C): 185°C
• Molecular Weight: 334.400 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 334.214 Da
• Monoisotopic Mass: 334.214 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 320.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 84-75-3, the molecular formula is C20H30O4, and the molecular weight is 334.45 g/mol. InChIKey KCXZNSGUUQJJTR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.