Metabolomics Structure Database

 
MW REGNO: 44776
Common Name:2-Methylpropanal
Systematic Name:2-methylpropanal
RefMet Name:2-Methylpropanal
Synonyms: [PubChem Synonyms]
Exact Mass:
72.0575 (neutral)    Calculate m/z:
Formula:C4H8O
InChIKey:AMIMRNSIRUDHCM-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Short-chain aldehydes [C0002230]
Massbank MS spectra:View MS spectra
SMILES:CC(C)C=O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 5  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 83.91 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 0.84  
Molar Refractivity: 20.90  
Fraction sp3 Carbons: 0.75  
sp3 Carbons: 3  

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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