Dioctyl phthalate-3,4,5,6-d₄ - ≥98%,≥98 atom% D , CAS No.93952-13-7

CAS: 93952-13-7 Cat. No.: D472068 Molecular Weight: 394.58 EC Number: 106-342-8

GRADE & PURITY ≥98%,≥98 atom% D

Synonyms

Dioctyl phthalate-d4 | Di-N-octyl phthalate(ring-d4) | dioctyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate | AS-83339 | Dioctyl phthalate-3,4,5,6-d4, analytical standard | Phthalic acid, bis-n-octyl ester D4 100 microg/mL in Acetonitrile | 1,2-dioctyl

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Dioctyl phthalate-d4 is the deuterium labeled Dioctyl phthalate.

Specifications

Synonyms

Dioctyl phthalate-d4 | Di-N-octyl phthalate(ring-d4) | dioctyl 3, 4, 5, 6-tetradeuteriobenzene-1, 2-dicarboxylate | AS-83339 | Dioctyl phthalate-3, 4, 5, 6-d4, analytical standard | Phthalic acid, bis-n-octyl ester D4 100 microg/mL in Acetonitrile | 1, 2-dioctyl

Specifications & Purity

≥98%, ≥98 atom% D

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%, ≥98 atom% D

Names and Identifiers

• Canonical Smiles: [2H]c1c([2H])c([2H])c(C(=O)OCCCCCCCC)c(c1[2H])C(=O)OCCCCCCCC
• IUPAC Name: dioctyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
• InChIKey: MQIUGAXCHLFZKX-AMEAAFLOSA-N
• INCHI: 1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3/i13D,14D,17D,18D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCCCCCC)C(=O)OCCCCCCCC)[2H])[2H]
• Alternate CAS: 117-84-0（unlabelled）
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 394.58
• Reaxy-Rn: 1915994
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1915994&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: 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Refractive Index: 1.486 (lit.)
• Boil Point(°C): 384 °C (lit.)
• Melt Point(°C): −50 °C (lit.)
• Molecular Weight: 394.600 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 394.302 Da
• Monoisotopic Mass: 394.302 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 4
• 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