2'-Methoxy-3-(3-methylphenyl)propiophenone - ≥95% , CAS No.898790-37-9

CAS: 898790-37-9 Cat. No.: M936302 分子式: C₁₇H₁₈O₂ 分子量: 254.329 PubChem CID: 24725665

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

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

IUPAC Name

1-(2-methoxyphenyl)-3-(3-methylphenyl)propan-1-one

InChIKey

LHFKDGNHUACKLM-UHFFFAOYSA-N

INCHI

1S/C17H18O2/c1-13-6-5-7-14(12-13)10-11-16(18)15-8-3-4-9-17(15)19-2/h3-9,12H,10-11H2,1-2H3

異性体SMILES

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

PubChem CID

24725665

分子量

254.329

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Alkyl-phenylketones Butyrophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Toluenes Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Benzoyl - Phenol ether - Phenoxy compound - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Toluene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ketone - Ether - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 254.320 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 254.131 Da
• Monoisotopic Mass: 254.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 287.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898790-37-9, the molecular formula is C17H18O2, and the molecular weight is 254.329 g/mol. InChIKey LHFKDGNHUACKLM-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.