Acetophenone-d₈ - ≥98 atom% D,≥98% , CAS No.19547-00-3

CAS: 19547-00-3 Cat. No.: A471960 Formula: C₈D₈O Molecular Weight: 128.2 EC Number: 687-226-9

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

2,2,2-trideuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanone|Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-|Acetophenone-d8

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：

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

Specifications

Synonyms

2,2,2-trideuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanone | Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)- | Acetophenone-d8

Specifications & Purity

≥98 atom% D,≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D,≥98%

Names and Identifiers

Pubchem Sid

504760930

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760930

Canonical Smiles

CC(=O)C1=CC=CC=C1

IUPAC Name

2,2,2-trideuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanone

InChIKey

KWOLFJPFCHCOCG-JGUCLWPXSA-N

INCHI

1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D

Isomeric SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C([2H])([2H])[2H])[2H])[2H]

Alternate CAS

98-86-2（unlabelled）

Molecular Weight

128.2

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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Sensitivity: Hygroscopic
• x_refractive_index: 1.5322 (lit.)
• x_boil_point_char: 202 °C (lit.)
• x_melt_point_char: 19-20 °C (lit.)
• Molecular Weight: 128.199 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 128.108 Da
• Monoisotopic Mass: 128.108 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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