RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199546
RefMet name	2,5-Di-tert-butylhydroquinone
Systematic name	2,5-di-tert-butylbenzene-1,4-diol
Synonyms	PubChem Synonyms
Exact mass	222.16198 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C14H22O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	149073 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
InChIKey	JZODKRWQWUWGCD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phenylpropanes
Distribution of 2,5-Di-tert-butylhydroquinone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 2,5-Di-tert-butylhydroquinone
External Links
Pubchem CID	2374
ChEBI ID	41094
HMDB ID	HMDB0245492
EPA CompTox	DTXCID6021248
ChEMBL DB	CHEMBL480626
Drugbank DB	DB04638
Spectral data for 2,5-Di-tert-butylhydroquinone standards
MassBank(EU)	View MS spectra