Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51401
Common Name:	Methyl tert-butyl ether
Systematic Name:	tert-butyl methyl ether
RefMet Name:	Methyl tert-butyl ether
Synonyms:	2-Methoxy-2-methylpropane; 2-Methyl-2-methoxypropane; MTBE; Methyl 1,1-dimethylethyl ether; Methyl t-butyl ether; Methyl tertiary-butyl ether; t-Butyl methyl ether; tert-C4H9OCH3 [PubChem Synonyms]
Exact Mass:	88.0888 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H12O
InChIKey:	BZLVMXJERCGZMT-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Dialkyl ethers [C0001167]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15413
CHEBI ID:	27642
HMDB ID:	HMDB0061749
EPA CompTox DB:	DTXCID30833
Plant Metabolite Hub(Pmhub):	MS000022248

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	103.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	9.23 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	1.72
Molar Refractivity:	27.27
Fraction sp3 Carbons:	1.00
sp3 Carbons:	5

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