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

CAS: 17647-74-4 Cat. No.: D118381 분자식: C₄D₈O₂ 분자량: 96.15 Beilstein Registry Number: 1307286 EC 번호: 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

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

개요

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

동의어

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

사양 및 순도

≥99 atom% D

보관 조건

Protected from light,Room temperature,Argon charged,Desiccated

배송

Normal

순수함

≥99 atom% D

이름과 식별자

• Pubchem Sid: 508807100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508807100
• 정식 스마일: 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
• 이성체 SMILES: [2H]C1(C(OC(C(O1)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
• WGK 독일: 3
• 대체 CAS: 123-91-1（Unlabeled）
• UN 번호: 1165
• 분자량: 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
    • 분류 Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Miscible with water.
• 감도: Light sensitive,Hygroscopic;Air sensitive
• 굴절률: 1.4198
• 발화점(°F): 41.0 °F
• 발화점(°C): 5°C
• 끓는점(°C): 99°C
• 녹는점(°C): 12°C
• 분자량: 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

참고 문헌

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]