3-(3,5-Dimethylphenyl)-2'-methoxypropiophenone , CAS No.898780-14-8

CAS: 898780-14-8 Cat. No.: D936408 Formule: C₁₈H₂₀O₂ Poids moléculaire: 268.356 PubChem CID: 24726486

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

CC1=CC(=CC(=C1)CCC(=O)C2=CC=CC=C2OC)C

IUPAC Name

3-(3,5-dimethylphenyl)-1-(2-methoxyphenyl)propan-1-one

InChIKey

WLDJERLVAIUDBW-UHFFFAOYSA-N

INCHI

1S/C18H20O2/c1-13-10-14(2)12-15(11-13)8-9-17(19)16-6-4-5-7-18(16)20-3/h4-7,10-12H,8-9H2,1-3H3

Isomères SMILES

CC1=CC(=CC(=C1)CCC(=O)C2=CC=CC=C2OC)C

PubChem CID

24726486

Poids moléculaire

268.356

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Alkyl-phenylketones Butyrophenones m-Xylenes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Xylene - M-xylene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ketone - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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

• Poids moléculaire: 268.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 268.146 Da
• Monoisotopic Mass: 268.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 303.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898780-14-8, the molecular formula is C18H20O2, and the molecular weight is 268.356 g/mol. InChIKey WLDJERLVAIUDBW-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.