Acetone-d6 - ≥99.96 atom% D , CAS No.666-52-4

CAS: 666-52-4 Cat. No.: A123143 Peso molecular: 64.12 Beilstein Registry Number: 1702935 Número EC: 211-563-9

GRADE & PURITY ≥99.96 atom% D

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

Shipped In

Normal

Descripción general

Product Describtion:

Acetone-d6 can be prepared by reacting heavy water with propyne-d4 in the presence of mercury catalyst. Acetone-d6 (CD3COCD3, Hexadeuteroacetone) is the hexadeuterated form of acetone. It is 100% NMR (Nuclear Magnetic Resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Absorption spectra of CD3COCD3 samples cooled in molecular jet (jet-cooled) have been evaluated in the range of 51000-54000cm-1. Collision of its molecular ions with a perdeuterated surface (C20D41 SAu) was investigated by ion-surface collision spectroscopy. The Infrared and Raman spectra of acetone-d6 have been analyzed.4 It undergoes H-2H exchange reaction with acetone d0 to afford acetone d1 and d5. 

Product Application：

Acetone-d6 has been used as a solvent for the NMR (Nuclear Magnetic Resonance) spectral investigation of (S)-2-(6-((3-((15-carboxypentadecyl)disulfanyl)propoxy)carbonyloxy)benzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid.

Specifications

Sinónimos

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

Especificaciones y pureza

≥99.96 atom% D

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥99.96 atom% D

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
• WGK Alemania: 3
• CAS alternativo: 67-64-1
• Número ONU: 1090
• Grupo de embalaje: II
• Peso molecular: 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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.36
• Punto de inflamación (°F): -2.2 °F
• Punto de inflamación (°C): -19°C
• Punto de ebullición (°C): 55.5 °C
• Punto de fusión (°C): −93.8 °C
• Peso molecular: 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

Referencias

1. Dezhong Xu, Ao Li, Weijie Lin, Qiuxia Zou, Shuai Wu, Ajoy Kanti Mondal, Wangchuan Xiao, Fang Huang.  (2023)  Preparation and characterization of pH and thermally responsive perfluoropolyether acrylate copolymer micelles and investigation its drug-loading properties.  JOURNAL OF APPLIED POLYMER SCIENCE,  140  (18): (e53805).  [PMID:] [10.1002/app.53805]

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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