4'-Acetoxyacetophenone - ≥98%(GC) , CAS No.13031-43-1

CAS: 13031-43-1 Cat. No.: A151754 Molecular Weight: 178.19 Beilstein Registry Number: 8(4)347 EC Number: 235-894-3

GRADE & PURITY ≥98%(GC)

Synonyms

CJTQTLHLELHKEM-JFMUQQRKSA-N | NSC41974 | NSC-41974 | 4'-Acetoxyacetophenone | 4'-acetoxy-acetophenone | 4-Acetoxyacetophenone | 4-acetoxy-acetophenone | AM84255 | Tox21_302228 | D-Glycero-D-galactoheptose | Ethanone, 1-[4-(acetyloxy)phenyl]- | 3-Methoxy-6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CJTQTLHLELHKEM-JFMUQQRKSA-N | NSC41974 | NSC-41974 | 4'-Acetoxyacetophenone | 4'-acetoxy-acetophenone | 4-Acetoxyacetophenone | 4-acetoxy-acetophenone | AM84255 | Tox21_302228 | D-Glycero-D-galactoheptose | Ethanone, 1-[4-(acetyloxy)phenyl]- | 3-Methoxy-6

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488186144
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186144
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)OC(=O)C
• IUPAC Name: (4-acetylphenyl) acetate
• InChIKey: SMIOEQSLJNNKQF-UHFFFAOYSA-N
• INCHI: 1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)OC(=O)C
• Molecular Weight: 178.19
• Beilstein: 8(4)347
• Reaxy-Rn: 2093080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2093080&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: Phenol esters Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenol ester - Acetophenone - Phenoxy compound - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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: acetate ester - methyl ketone - acetophenones

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(non-human)

Spinacia oleracea (250 Activities)

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Lactuca sativa (1092 Activities)

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Trifolium pratense (73 Activities)

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Physalis ixocarpa (96 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture Sensitive
• Boil Point(°C): 165-170℃/14mm
• Melt Point(°C): 52-56℃
• Molecular Weight: 178.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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

References

1. Shuibo Wang, Chunzheng Wu, Hongbo Yu, Yuting Chu, Shiwei Wang, Tong Li, Hongfeng Yin.  (2022)  Tuning the catalytic performance of Pt/SiO2 catalysts by CoOx modification for selective hydrogenations of unsaturated carbonyl compounds.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2022.154867]

2. Shuibo Wang, Biao Wu, Qiuju Zhang, Yiming Li, Lin Zhu, Hongbo Yu, Hongfeng Yin.  (2024)  Design of Pt@Sn core–shell nanocatalysts for highly selective hydrogenation of cinnamaldehyde to prepare cinnamyl alcohol.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151019]

3. Yifan Zhang, Jiaying Liu, Shiwei Wang, Zhihao Yu, Haojian Zhang, Dong Wang, Lin Zhu, Chunzheng Wu, Hongbo Yu.  (2025)  Enhanced Selective Hydrogenation of Acetophenone over KIT-6 Supported Pd-MO x (M = Fe, Co, Ni) Hybrid Nanostructures.  Catalysis Science & Technology,      [PMID:] [10.1039/D5CY01108F]