Metabolomics Structure Database

 
MW REGNO: 45615
Common Name:4'-Methoxyacetophenone
Systematic Name:1-(4-methoxyphenyl)ethan-1-one
Synonyms: [PubChem Synonyms]
Exact Mass:
150.0681 (neutral)    Calculate m/z:
Formula:C9H10O2
InChIKey:NTPLXRHDUXRPNE-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Alkyl-phenylketones [C0004298]
Massbank MS spectra:View MS spectra
SMILES:CC(=O)c1ccc(cc1)OC
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:7476
HMDB ID:HMDB0032570
Chemspider ID:13835344
BMRB ID:bmse010024
EPA CompTox DB:DTXCID0024347
Plant Metabolite Hub(Pmhub):MS000004310

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 148.02 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.30 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 1.90  
Molar Refractivity: 43.00  
Fraction sp3 Carbons: 0.22  
sp3 Carbons: 2  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", 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, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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