Acetophenone - ≥99%(GC) , CAS No.98-86-2

CAS: 98-86-2 Cat. No.: A103669 Formula: C₈H₈O Molecular Weight: 120.15 Beilstein Registry Number: 605842 EC Number: 202-708-7

GRADE & PURITY ≥99%(GC)

Synonyms

FT-0637564 | MFCD00008724 | alpha-Acetophenone | MFCD00064447 | RK493WHV10 | 1-Phenylethanone (acetophenone) | Benzoylmethide | Tox21_300343 | ACETOPHENONE [FHFI] | acetyl-benzen | Acetylbenzene | Acetyl-Benzene | Ethanone-2,2,2-d3, 1-(phenyl-d5)- | HY-Y0

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Acetophenone (AP, methyl phenyl ketone) is a common industrial solvent. It can be synthesized from 1-phenylethanol in the presence of PdAu-NPs-TiO2 (titanium dioxide-supported palladium gold bimetallic nanoparticles) hybrid. Its vacuum ultraviolet absorption spectrum shows absorption bands at 196, 191, 179 and 167mμ.AP reacts with α-naphtylphenylsilane in the presence of N-chelate ligands based on chiral oxazolines to undergo hydrosilylation with high enantioselectivity. It can also undergo hydrogenation reaction in the presence of different transition metal catalysts under different conditions

Specifications

Synonyms

FT-0637564 | MFCD00008724 | alpha-Acetophenone | MFCD00064447 | RK493WHV10 | 1-Phenylethanone (acetophenone) | Benzoylmethide | Tox21_300343 | ACETOPHENONE [FHFI] | acetyl-benzen | Acetylbenzene | Acetyl-Benzene | Ethanone-2,2,2-d3, 1-(phenyl-d5)- | HY-Y0

Specifications & Purity

≥99%(GC)

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 504751334
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751334
• Canonical Smiles: CC(=O)C1=CC=CC=C1
• IUPAC Name: 1-phenylethanone
• InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N
• INCHI: 1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
• Isomeric SMILES: CC(=O)C1=CC=CC=C1
• WGK Germany: 1
• RTECS: AM5250000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 120.15
• Beilstein: 605842
• 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: an aromatic compound - a methyl-ethyl-ketone

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

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

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ALB Tchem Serum albumin (2651 Activities)

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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

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HepG2 (196354 Activities)

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RORA Tchem Nuclear receptor ROR-alpha (562 Activities)

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Associated Targets(non-human)

Spinacia oleracea (250 Activities)

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Lactuca sativa (1092 Activities)

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Bursaphelenchus xylophilus (372 Activities)

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Akr1c9 3-alpha-hydroxysteroid dehydrogenase (27 Activities)

Discover Target: Akr1c9

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Trifolium pratense (73 Activities)

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Physalis ixocarpa (96 Activities)

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Lolium multiflorum (260 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (6.13 mg/ml at 25° C), chloroform, ethanol, ether, and acetone.
• Sensitivity: Moisture sensitive.
• x_freezing_point: 19 °C
• x_refractive_index: 1.535
• x_flash_point_drop_fahrenheit: 179.6 °F
• x_flash_point_drop_centigrade: 82 °C
• x_boil_point_char: 202°C
• x_melt_point_char: 20.5°C
• Molecular Weight: 120.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 120.058 Da
• Monoisotopic Mass: 120.058 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

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