Acetone-d6 - ≥99.9 atom% D , CAS No.666-52-4

CAS: 666-52-4 Cat. No.: A100965 Summenformel: C₃D₆O Molekulargewicht: 64.12 Beilstein Registry Number: 1702935 EG-Nummer: 211-563-9

GRADE & PURITY ≥99.9 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

Übersicht

Acetone-d6 is a deuterated NMR solvent 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.

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥99.9 atom% D

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥99.9 atom% D

Namen und Kennungen

• Pubchem Sid: 504759114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759114
• Kanonisches Lächeln: 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
• Isomere SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
• WGK Deutschland: 3
• Alternative CAS-Nummer: 67-64-1
• UN-Nummer: 1090
• Verpackungsgruppe: II
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water.
• Empfindlichkeit: Moisture sensitive
• Brechungsindex: 1.36
• Flammpunkt (°F): -2.2 °F
• Flammpunkt (°C): -19°C
• Siedepunkt (°C): 55.5 °C
• Schmelzpunkt (°C): −93.8 °C
• Molekulargewicht: 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

Referenzen

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]

7. Jinlong Liu, Meiyan Qin, Yimin Shi, Rui Jiang, Zizhen Wang, Lingqian Zhang, Yang Zhao, Hang Gao, Mingxiao Li, Chengjun Huang.  (2024)  Volatile carbonyl metabolites analysis of nanoparticle exposed lung cells in an organ-on-a-chip system.  TALANTA,      [PMID:38599125] [10.1016/j.talanta.2024.126066]

Häufig gestellte Fragen

What is the isotopic enrichment of this product?

This product is isotopically enriched to ≥99.9 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 666-52-4, the molecular formula is C3H6O, and the molecular weight is 64.12 g/mol. InChIKey CSCPPACGZOOCGX-WFGJKAKNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.