Metabolomics Structure Database

 
MW REGNO: 42272
Common Name:Monobutylphthalate
Systematic Name:2-(butoxycarbonyl)benzoic acid
RefMet Name:Monobutylphthalate
Synonyms: [PubChem Synonyms]
Exact Mass:
222.0892 (neutral)    Calculate m/z:
Formula:C12H14O4
InChIKey:YZBOVSFWWNVKRJ-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Benzoic acid esters [C0001350]
MoNA MS spectra:View MS spectra
SMILES:CCCCOC(=O)c1ccccc1C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:8575
HMDB ID:HMDB0013247
Chemspider ID:8257

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 6  
van der Waals Molecular volume: 214.86 Å3 molecule-1  
Toplogical Polar Sufrace Area: 63.60 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 2.63  
Molar Refractivity: 59.08  
Fraction sp3 Carbons: 0.33  
sp3 Carbons: 4  

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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