3-(3,5-Dimethoxybenzyl)cyclohexanone - ≥95% , CAS No.898785-03-0

CAS: 898785-03-0 Cat. No.: D1243108 Summenformel: C₁₅H₂₀O₃ Molekulargewicht: 248.322 PubChem CID: 24723961

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=CC(=C1)CC2CCCC(=O)C2)OC
• IUPAC Name: 3-[(3,5-dimethoxyphenyl)methyl]cyclohexan-1-one
• InChIKey: GZYNVVLQMUBGMD-UHFFFAOYSA-N
• INCHI: 1S/C15H20O3/c1-17-14-8-12(9-15(10-14)18-2)6-11-4-3-5-13(16)7-11/h8-11H,3-7H2,1-2H3
• Isomere SMILES: COC1=CC(=CC(=C1)CC2CCCC(=O)C2)OC
• PubChem CID: 24723961
• Molekulargewicht: 248.322

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Cyclic ketone - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 248.320 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 248.141 Da
• Monoisotopic Mass: 248.141 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 265.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1