1,4-Dioxane-d8 - ≥99 atom% D , CAS No.17647-74-4

CAS: 17647-74-4 Cat. No.: D118381 Molecular Weight: 96.15 Beilstein Registry Number: 1307286 EC Number: 241-628-7

GRADE & PURITY ≥99 atom% D

Synonyms

1,4-Dioxane-(2LH8) | 1,4-Dioxane-d8, >=99 atom % D | AKOS015903607 | AS-75447 | 1,4-Dioxane-d8, 99 atom % D | Octadeuterodioxane | J-011197 | 1,4-Dioxane D8 1000 microg/mL in Acetonitrile | 1,4-Dioxane-2,2,3,3,5,5,6,6-d8 | DTXSID10938800 | p-Dioxane-d8 (8

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

1,4-Dioxane-d8 is a deuterated derivative of 1,4-dioxane. It has an isotopic purity of 99atom%D. It is a standard purity solvent suitable for routine NMR analyses (conducted at ambient temperatures where quality is less critical). It is widely employed as a deuterated standard. It participates as a surrogate standard during the activated carbon SPE (solid-phase extraction) and GC-MS-SIM (gas chromatography-mass spectrometry (GC-MS) in selected ion monitoring (SIM) mode) quantification of 1,4-dioxane in drinking water.

Application：

1,4-Dioxane-d{8} is used as a solvent in nuclear magnetic resonance (NMR) spectroscopy and acts as a stabilizer for 1,1,1-trichloroethane.

Specifications

Synonyms

1, 4-Dioxane-(2LH8) | 1, 4-Dioxane-d8, >=99 atom % D | AKOS015903607 | AS-75447 | 1, 4-Dioxane-d8, 99 atom % D | Octadeuterodioxane | J-011197 | 1, 4-Dioxane D8 1000 microg/mL in Acetonitrile | 1, 4-Dioxane-2, 2, 3, 3, 5, 5, 6, 6-d8 | DTXSID10938800 | p-Dioxane-d8 (8

Specifications & Purity

≥99 atom% D

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥99 atom% D

Names and Identifiers

• Canonical Smiles: C1COCCO1
• IUPAC Name: 2,2,3,3,5,5,6,6-octadeuterio-1,4-dioxane
• InChIKey: RYHBNJHYFVUHQT-SVYQBANQSA-N
• INCHI: 1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1D2,2D2,3D2,4D2
• Isomeric SMILES: [2H]C1(C(OC(C(O1)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
• WGK Germany: 3
• Alternate CAS: 123-91-1（Unlabeled）
• UN Number: 1165
• Molecular Weight: 96.15
• Beilstein: 1307286
• Reaxy-Rn: 102551
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102551&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-dioxane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• 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

• Solubility: Miscible with water.
• Sensitivity: Light sensitive,Hygroscopic
• Refractive Index: 1.4198
• Flash Point(°F): 41.0 °F
• Flash Point(°C): 5°C
• Boil Point(°C): 99°C
• Melt Point(°C): 12°C
• Molecular Weight: 96.150 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 96.1026 Da
• Monoisotopic Mass: 96.1026 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 26.500
• Isotope Atom Count: 8
• 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. Lihong Wang, Jinkai Ruan, Fan Zhang, Zhiqiang Zhang, Tao Zhang.  (2024)  Ozonation of dioxolanes in water: Kinetics, transformation mechanism, and toxicity.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.126380]