2'-Hydroxy-3',5'-dimethylacetophenone - ≥98%(GC) , CAS No.1198-66-9

CAS: 1198-66-9 Cat. No.: H404545 Formula: C₁₀H₁₂O₂ Peso molecolare: 164.2 Numero EC: 672-550-5

GRADE & PURITY ≥98%(GC)

Synonyms

AB01333401-02 | NCGC00340801-01 | F1673-6759 | 3',5'-Dimethyl-2'-hydroxyacetophenone | SY070685 | 1-(2-hydroxy-3,5-dimethylphenyl)ethanone | 3 inverted exclamation mark ,5 inverted exclamation mark -Dimethyl-2 inverted exclamation mark -hydroxyacetophenon

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinonimi

AB01333401-02 | NCGC00340801-01 | F1673-6759 | 3',5'-Dimethyl-2'-hydroxyacetophenone | SY070685 | 1-(2-hydroxy-3,5-dimethylphenyl)ethanone | 3 inverted exclamation mark ,5 inverted exclamation mark -Dimethyl-2 inverted exclamation mark -hydroxyacetophenon

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature,Argon charged

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

• Pubchem Sid: 488193099
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193099
• Sorrisi canonici: CC1=CC(=C(C(=C1)C(=O)C)O)C
• IUPAC Name: 1-(2-hydroxy-3,5-dimethylphenyl)ethanone
• InChIKey: KBXDUOVVDZNQDY-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-6-4-7(2)10(12)9(5-6)8(3)11/h4-5,12H,1-3H3
• Isomeri SMILES: CC1=CC(=C(C(=C1)C(=O)C)O)C
• Peso molecolare: 164.2
• Reaxy-Rn: 1563801
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1563801&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Xylenols Acetophenones m-Xylenes Para cresols Ortho cresols Benzoyl derivatives Aryl alkyl ketones Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Xylenol - Benzoyl - O-cresol - P-cresol - Aryl alkyl ketone - Xylene - M-xylene - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Sensibilità: Air Sensitive
• Punto di ebollizione (°C): 126 °C/16 mmHg
• Punto di fusione (°C): 55 °C
• Peso molecolare: 164.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 177.000
• 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