RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153395
RefMet name	Ethyl pentyl ketone
Systematic name	Octan-3-one
Synonyms	PubChem Synonyms
Exact mass	128.120115 (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	C8H16O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	5461 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	RHLVCLIPMVJYKS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCC(=O)CC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Hydrocarbons
Sub Class	Oxygenated hydrocarbons
Distribution of Ethyl pentyl ketone 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 Ethyl pentyl ketone
External Links
Pubchem CID	246728
LIPID MAPS	LMFA12000055
ChEBI ID	80946
KEGG ID	C17145
HMDB ID	HMDB0031295
Chemspider ID	215929
EPA CompTox	DTXCID1021954
Spectral data for Ethyl pentyl ketone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)