Acetophenone-(phenyl-d₅) - ≥99 atom% D,≥98% , CAS No.28077-64-7

CAS: 28077-64-7 Cat. No.: A474138 分子式: C₈H₃D₅O 分子量: 125.18 EC番号: 687-248-9

GRADE & PURITY ≥99 atom% D,≥98%

Synonyms

pentadeuterophenyl methyl ketone | Acetophenone-(phenyl-d5) | 1-(2,3,4,5,6-pentadeuteriophenyl)ethanone | Acetophenone-(phenyl-d5), 99 atom % D | DTXSID70466417 | Ethanone,1-(phenyl-d5)- | 1-[(2,3,4,5,6-?H?)phenyl]ethan-1-one | D98107 | Acetophenone-d5 |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

概要

Application：

Deuterium labelled form of acetophenone, a reagent used in the production of fragrances and resin polymers.

Specifications

同義語

pentadeuterophenyl methyl ketone | Acetophenone-(phenyl-d5) | 1-(2,3,4,5,6-pentadeuteriophenyl)ethanone | Acetophenone-(phenyl-d5), 99 atom % D | DTXSID70466417 | Ethanone,1-(phenyl-d5)- | 1-[(2,3,4,5,6-?H?)phenyl]ethan-1-one | D98107 | Acetophenone-d5 |

仕様と純度

≥99 atom% D,≥98%

保管条件

Store at 2-8°C,Protected from light,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99 atom% D,≥98%

名前と識別子

• パブケム・シド: 504766443
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504766443
• カノニカル・スマイル: CC(=O)C1=CC=CC=C1
• IUPAC Name: 1-(2,3,4,5,6-pentadeuteriophenyl)ethanone
• InChIKey: KWOLFJPFCHCOCG-VIQYUKPQSA-N
• INCHI: 1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i2D,3D,4D,5D,6D
• 異性体SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C)[2H])[2H]
• WGKドイツ: 1
• 分子量: 125.18
• Reaxy-Rn: 605842
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605842&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

化学的性質と物理的性質

• 溶解度: Chloroform, Ethyl Acetate
• 感度: Moisture sensitive；Light sensitive
• 屈折率: 1.5335 (lit.)
• 引火点（°F）: 168.8 °F
• 引火点（°C）: 76 °C
• 沸点（°C）: 202 °C (lit.)
• 融点（°C）: 19-20 °C (lit.)
• 分子量: 125.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 125.089 Da
• Monoisotopic Mass: 125.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 5
• 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

参考文献

1. Lei Qin, Jing-Xuan Gao, Jia Xue, Dong Chen, Song-Yi Lin, Xiu-Ping Dong, Bei-Wei Zhu.  (2020)  Changes in Aroma Profile of Shiitake Mushroom (Lentinus edodes) during Different Stages of Hot Air Drying.  Foods,  9  (4): (444).  [PMID:32272549] [10.3390/foods9040444]

よくある質問

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

What is the purity of this product?

This product is isotopically enriched to ≥99 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 28077-64-7, the molecular formula is C8H3D5O, and the molecular weight is 125.18 g/mol. InChIKey KWOLFJPFCHCOCG-VIQYUKPQSA-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.