Diheptyl phthalate - ≥98% , CAS No.3648-21-3

CAS: 3648-21-3 Cat. No.: D113355 Formula: C₂₂H₃₄O₄ Molecular Weight: 362.5 Beilstein Registry Number: 2336623 EC Number: 222-885-4

GRADE & PURITY ≥98%

Synonyms

Phthalic acid, bis-n-heptyl ester 100 microg/mL in Acetonitrile | 1,2-Benzenedicarboxylic acid diheptyl ester | BIDD:ER0462 | HSDB 344 | FT-0624936 | CHEBI:34677 | HY-W011103 | 1,2-Benzenedicarboxylic acid, diheptyl ester | Tox21_303892 | SY040431 | C22H3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Phthalic acid, bis-n-heptyl ester 100 microg/mL in Acetonitrile | 1,2-Benzenedicarboxylic acid diheptyl ester | BIDD:ER0462 | HSDB 344 | FT-0624936 | CHEBI:34677 | HY-W011103 | 1,2-Benzenedicarboxylic acid, diheptyl ester | Tox21_303892 | SY040431 | C22H3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488182538

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182538

Canonical Smiles

CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC

IUPAC Name

diheptyl benzene-1,2-dicarboxylate

InChIKey

JQCXWCOOWVGKMT-UHFFFAOYSA-N

INCHI

1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

Isomeric SMILES

CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC

WGK Germany

3

RTECS

TI1090000

Molecular Weight

362.5

Beilstein

2336623

Reaxy-Rn

2336623

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2336623&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: diester - phthalate ester

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

• Solubility: Sparingly soluble in water
• Refractive Index: 1.483-1.485
• Flash Point(°F): 235.4 °F - closed cup
• Flash Point(°C): 113 °C - closed cup
• Boil Point(°C): 194-196°C
• Melt Point(°C): -46°C
• Molecular Weight: 362.500 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 362.246 Da
• Monoisotopic Mass: 362.246 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 344.000
• 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 ≥98% 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 3648-21-3, the molecular formula is C22H34O4, and the molecular weight is 362.5 g/mol. InChIKey JQCXWCOOWVGKMT-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.