Acetone-d₆ - ≥99.9 atom% D, contains 0.03 % (v/v) TMS , CAS No.666-52-4

CAS: 666-52-4 Cat. No.: A100962 분자식: C₃D₆O 분자량: 64.12 Beilstein Registry Number: 1702935 EC 번호: 211-563-9

GRADE & PURITY ≥99.9 atom% D, contains 0.03 % (v/v) TMS

Synonyms

Acetone-d6, '100%', 99.96 atom % D | Carbamic acid, N-(4-amino-1-methylcyclohexyl)-, 1,1-dimethylethyl ester | D88298 | Acetone-d6 (99.9 atom per cent D) | 1,1,1,3,3,3-HEXADEUTERO-2-PROPANONE | Acetone-d6, 99.9 atom % D, contains 0.03 % (v/v) TMS | Aceto

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

개요

General description

Acetone-d6 is a deuterated NMR solvent containing 0.03% (v/v) TMS (tetramethylsilane). It is useful in NMR-based research and analyses. Its Infrared and Raman spectra have been analyzed. Pyrolysis and photolysis of acetone-d6 and methane mixtures have been investigated as a function of temperature. It has been reported to be prepared by reacting heavy water with propyne-d4 in the presence of mercury catalyst. Application

Acetone-d6 may be used as an internal standard to detect aldehydes and acetone in water by headspace-solid-phase microextraction and gas chromatography-mass spectrometry.

Specifications

동의어

Acetone-d6, '100%', 99.96 atom % D | Carbamic acid, N-(4-amino-1-methylcyclohexyl)-, 1,1-dimethylethyl ester | D88298 | Acetone-d6 (99.9 atom per cent D) | 1,1,1,3,3,3-HEXADEUTERO-2-PROPANONE | Acetone-d6, 99.9 atom % D, contains 0.03 % (v/v) TMS | Aceto

사양 및 순도

≥99.9 atom% D, contains 0.03 % (v/v) TMS

보관 조건

Room temperature,Argon charged,Desiccated

배송

Normal

순수함

≥99.9 atom% D

이름과 식별자

• Pubchem Sid: 508813867
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508813867
• 정식 스마일: CC(=O)C
• IUPAC Name: 1,1,1,3,3,3-hexadeuteriopropan-2-one
• InChIKey: CSCPPACGZOOCGX-WFGJKAKNSA-N
• INCHI: 1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
• 이성체 SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
• WGK 독일: 3
• 대체 CAS: 67-64-1
• UN 번호: 1090
• 포장 그룹: II
• 분자량: 64.12
• Beilstein: 1702935
• Reaxy-Rn: 635680
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635680&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• External Descriptors: propanone - deuterated compound

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

• 감도: Hygroscopic
• 굴절률: 1.36
• 발화점(°F): -2.2 °F
• 발화점(°C): -19°C
• 끓는점(°C): 55.5 °C
• 녹는점(°C): −93.8 °C
• 분자량: 64.120 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 64.0795 Da
• Monoisotopic Mass: 64.0795 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 26.300
• Isotope Atom Count: 6
• 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

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2. Ming Yuan, Dayun Huang, Zefeng Wang, Xin Chen, Minghua Yang.  (2022)  Synthesis of ultra-high molecular weight poly(methyl methacrylate) with hydrosilane as initiator.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2022.104927]

3. Zhang Lei, Chen Zhe, Liu Zhenpeng, Bu Jun, Ma Wenxiu, Yan Chen, Bai Rui, Lin Jin, Zhang Qiuyu, Liu Junzhi, Wang Tao, Zhang Jian.  (2021)  Efficient electrocatalytic acetylene semihydrogenation by electron–rich metal sites in N–heterocyclic carbene metal complexes.  Nature Communications,  12  (1): (1-9).  [PMID:34772929] [10.1038/s41467-021-26853-0]

4. Yujian Liu, Qun Jia, Yuansheng Ding, Yougen Chen.  (2020)  Synthesis of Polyacrylate-Based Polyurethane by Organocatalyzed Group Transfer Polymerization and Polyaddition.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  221  (18): (2000217).  [PMID:] [10.1002/macp.202000217]

5. Yawen You, Jiawei Zhu, Fang Pu, Wenjie Wang, Minhao Jiang, Jinsong Ren, Xiaogang Qu.  (2024)  Polyvalent DNA-based bioorthogonal nano-agonist for robust chemo-immunotherapy.  Materials Today,      [PMID:] [10.1016/j.mattod.2024.03.017]

6. Shasha Tian, Zian Mao, Yuexia Wang, Kewei Li, Yafei Li, Bingqi Zhu, Fangmei Zhou, Jingchao Li, Yingzhi Shen, Zhishan Ding.  (2025)  Structural characterization and immunomodulatory activity analysis of a novel pectic polysaccharide extracted from Tetrastigma hemsleyanum Diels et Gilg and its hydrolysis products.  CARBOHYDRATE POLYMERS,      [PMID:40159016] [10.1016/j.carbpol.2025.123502]

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