4'-Methylacetophenone - ≥98% , CAS No.122-00-9

CAS: 122-00-9 Cat. No.: M106726 Formula: C₉H₁₀O Molecular Weight: 134.18 Beilstein Registry Number: 606053 EC Number: 204-514-8

GRADE & PURITY ≥98%

Synonyms

1-(4-Methylphenyl)ethanone | 1-(4-methylphenyl)-ethanone | 4'-Methyl acetophenone | 4-methyl acetophenone | 4-methylacteophenone | para-methyl acetophenone | p- Methyl acetophenone | F9995-0065 | Yellow sweet clover | (4-Methylphenyl)ethanone | FT-0619054

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(4-Methylphenyl)ethanone | 1-(4-methylphenyl)-ethanone | 4'-Methyl acetophenone | 4-methyl acetophenone | 4-methylacteophenone | para-methyl acetophenone | p- Methyl acetophenone | F9995-0065 | Yellow sweet clover | (4-Methylphenyl)ethanone | FT-0619054

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

528759367

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528759367

Canonical Smiles

CC1=CC=C(C=C1)C(=O)C

IUPAC Name

1-(4-methylphenyl)ethanone

InChIKey

GNKZMNRKLCTJAY-UHFFFAOYSA-N

INCHI

1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C

WGK Germany

1

RTECS

AM9463000

Alternate CAS

122-00-9

NSC Number

9401

MeSH Entry Terms

p-methylacetophenone

Molecular Weight

134.18

Beilstein

606053

Reaxy-Rn

606053

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606053&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 Toluenes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.533
• Flash Point(°F): 179.6 °F
• Flash Point(°C): 82 °C
• Boil Point(°C): 226 °C
• Melt Point(°C): 22-24°C
• Molecular Weight: 134.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 134.073 Da
• Monoisotopic Mass: 134.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 121.000
• 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