Metabolomics Structure Database

 
MW REGNO: 5458
Common Name:2-Nonanone
Systematic Name:Nonan-2-one
RefMet Name:2-Nonanone
Synonyms: [PubChem Synonyms]
Exact Mass:
142.1358 (neutral)    Calculate m/z:
Formula:C9H18O
InChIKey:VKCYHJWLYTUGCC-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Oxygenated hydrocarbons [FA12]
Massbank MS spectra:View MS spectra
SMILES:CCCCCCCC(=O)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:13187
LIPID MAPS ID:LMFA12000052
CHEBI ID:77927
HMDB ID:HMDB0031266
Chemspider ID:12632
EPA CompTox DB:DTXCID002125
Plant Metabolite Hub(Pmhub):MS000016109

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 170.41 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 2.94  
Molar Refractivity: 44.06  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 8  

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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