2',3'-Dimethyl-3-(3-methylphenyl)propiophenone , CAS No.898790-69-7

CAS: 898790-69-7 Cat. No.: D1232033 Formula: C₁₈H₂₀O Peso molecolare: 252.357 PubChem CID: 24725682

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CC1=CC(=CC=C1)CCC(=O)C2=CC=CC(=C2C)C

IUPAC Name

1-(2,3-dimethylphenyl)-3-(3-methylphenyl)propan-1-one

InChIKey

PVMVQPJCLNVZQC-UHFFFAOYSA-N

INCHI

1S/C18H20O/c1-13-6-4-8-16(12-13)10-11-18(19)17-9-5-7-14(2)15(17)3/h4-9,12H,10-11H2,1-3H3

Isomeri SMILES

CC1=CC(=CC=C1)CCC(=O)C2=CC=CC(=C2C)C

PubChem CID

24725682

Peso molecolare

252.357

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones o-Xylenes Benzoyl derivatives Aryl alkyl ketones Toluenes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Xylene - O-xylene - Toluene - Benzenoid - Monocyclic benzene moiety - Ketone - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

• Peso molecolare: 252.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 252.151 Da
• Monoisotopic Mass: 252.151 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 296.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898790-69-7, the molecular formula is C18H20O, and the molecular weight is 252.357 g/mol. InChIKey PVMVQPJCLNVZQC-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.