Metabolomics Structure Database

 
MW REGNO: 3199
Common Name:1-Butanol
Systematic Name:Butan-1-ol
RefMet Name:1-Butanol
Synonyms: [PubChem Synonyms]
Exact Mass:
74.0732 (neutral)    Calculate m/z:
Formula:C4H10O
InChIKey:LRHPLDYGYMQRHN-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty alcohols [FA05]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CCCCO
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:263
LIPID MAPS ID:LMFA05000109
CHEBI ID:28885
HMDB ID:HMDB0004327
KEGG ID:C06142
Chemspider ID:258
METLIN ID:7052
BMRB ID:bmse000447
MetaCyc ID:BUTANOL
NP-MRD ID(NMR):NP0000127
EPA CompTox DB:DTXCID701740
Plant Metabolite Hub(Pmhub):MS000016228

Calculated physicochemical properties (?):

Heavy Atoms: 5  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 86.55 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 1.06  
Molar Refractivity: 22.48  
Fraction sp3 Carbons: 1.00  
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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