1-(4-(Benzyloxy)-3-methoxyphenyl)ethanone - ≥97% , CAS No.1835-11-6

CAS: 1835-11-6 Cat. No.: B587796 Molecular Weight: 256.30 EC Number: 683-455-3

GRADE & PURITY ≥97%

Synonyms

1-(4-(benzyloxy)-3-methoxyphenyl)ethanone | tert-Butyl [trans-3-aminocyclopentyl]carbamate | 1-[4-(Benzyloxy)-3-methoxyphenyl]ethanone # | 4'-Benzyloxy-3'-methoxyacetophenone | 4-Benzyloxy-3-methoxyacetophenone | Acetophenone, 4'-(benzyloxy)-3'-methoxy- |

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(4-(benzyloxy)-3-methoxyphenyl)ethanone | tert-Butyl [trans-3-aminocyclopentyl]carbamate | 1-[4-(Benzyloxy)-3-methoxyphenyl]ethanone # | 4'-Benzyloxy-3'-methoxyacetophenone | 4-Benzyloxy-3-methoxyacetophenone | Acetophenone, 4'-(benzyloxy)-3'-methoxy- |

Specifications & Purity

≥97%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
• IUPAC Name: 1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
• InChIKey: HRUAWSQBQLYDKH-UHFFFAOYSA-N
• INCHI: 1S/C16H16O3/c1-12(17)14-8-9-15(16(10-14)18-2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• Isomeric SMILES: CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
• Molecular Weight: 256.30
• Reaxy-Rn: 1885776
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1885776&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 Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - 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

• Melt Point(°C): 85-87℃
• Molecular Weight: 256.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 256.11 Da
• Monoisotopic Mass: 256.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 284.000
• 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

References

1. Haichuan Zhang, Zede Yi, Shiyu Fu, Changzhi Li, Lucian A. Lucia, Qiying Liu.  (2022)  Pd nanocubes supported on SiW12 @Co-ZIF Nanosheets for High-efficiency rupture of ether bonds in model and actual lignin.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2022.122128]