2′-Hydroxy-5′-methylpropiophenone - ≥97% , CAS No.938-45-4

CAS: 938-45-4 Cat. No.: H467470 Summenformel: C₁₀H₁₂O₂ Molekulargewicht: 164.204 EG-Nummer: 213-342-2

GRADE & PURITY ≥97%

Synonyms

D91039 | Propiophenone, 2'-hydroxy-5'-methyl- | AKOS000299344 | H1494 | 1-Propanone, 1-(2-hydroxy-5-methylphenyl)- | SCHEMBL1305878 | FT-0633154 | SY078441 | FS-1299 | MFCD01098830 | Enamine_005369 | 2-Propionyl-p-kresol | 1-Propanone,1-(2-hydroxy-5-methy

Storage

Room temperature

Specifications

Synonyme

D91039 | Propiophenone, 2'-hydroxy-5'-methyl- | AKOS000299344 | H1494 | 1-Propanone, 1-(2-hydroxy-5-methylphenyl)- | SCHEMBL1305878 | FT-0633154 | SY078441 | FS-1299 | MFCD01098830 | Enamine_005369 | 2-Propionyl-p-kresol | 1-Propanone,1-(2-hydroxy-5-methy

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488184519
• Kanonisches Lächeln: CCC(=O)C1=C(C=CC(=C1)C)O
• IUPAC Name: 1-(2-hydroxy-5-methylphenyl)propan-1-one
• InChIKey: CXZJBPYDVCLMFX-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-3-9(11)8-6-7(2)4-5-10(8)12/h4-6,12H,3H2,1-2H3
• Isomere SMILES: CCC(=O)C1=C(C=CC(=C1)C)O
• Molekulargewicht: 164.204
• Reaxy-Rn: 1934481
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1934481&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Para cresols Benzoyl derivatives Aryl alkyl ketones Toluenes 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - P-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.55
• Schmelzpunkt (°C): 2 °C
• Molekulargewicht: 164.200 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 938-45-4, the molecular formula is C10H12O2, and the molecular weight is 164.204 g/mol. InChIKey CXZJBPYDVCLMFX-UHFFFAOYSA-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.