2'-Méthylpropiophénone - ≥97% , CAS No.2040-14-4

CAS: 2040-14-4 Cat. No.: M182612 Formule: C₁₀H₁₂O Poids moléculaire: 148.2 Numéro CE: 815-280-7

GRADE & PURITY ≥97%

Synonyms

InChI=1/C10H12O/c1-3-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H | 1-(2-Methylphenyl)-1-propanone # | NCIOpen2_002142 | 1-(o-tolyl)propan-1-one | 2'-Methylpropiophenone | 1-Propanone, 1-(methylphenyl)- | MFCD05663689 | SCHEMBL364889 | 1-(o-Tolyl)-1-propanone | 1

Storage

Stocker à 2-8°C, chargé d'argon

Shipped In

Glace humide

Vue d’ensemble

Application：

la 2'-méthylpropiophénone peut être utilisée pour l'analyse des composants volatils dans les préparations pour nourrissons à l'aide de la SPME couplée à la GCxGC-TOFMS.

Specifications

Synonymes

InChI=1/C10H12O/c1-3-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H | 1-(2-Methylphenyl)-1-propanone # | NCIOpen2_002142 | 1-(o-tolyl)propan-1-one | 2'-Methylpropiophenone | 1-Propanone, 1-(methylphenyl)- | MFCD05663689 | SCHEMBL364889 | 1-(o-Tolyl)-1-propanone | 1

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Stocker à 2-8°C, chargé d'argon

Expédié en

Glace humide

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488189148
• Sourires canoniques: CCC(=O)C1=CC=CC=C1C
• IUPAC Name: 1-(2-methylphenyl)propan-1-one
• InChIKey: VQHKICGSBBPFFJ-UHFFFAOYSA-N
• INCHI: 1S/C10H12O/c1-3-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
• Isomères SMILES: CCC(=O)C1=CC=CC=C1C
• Poids moléculaire: 148.2
• Reaxy-Rn: 2040716
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040716&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: Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Toluenes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Toluene - 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

Propriétés chimiques et physiques

• Solubilité: Chloroform (Sparingly), Methanol (Slightly)
• Poids moléculaire: 148.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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