RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0149894
RefMet name	Ethylcyclohexane
Systematic name	Ethylcyclohexane
Synonyms	PubChem Synonyms
Exact mass	112.125200 (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	C8H16	View other entries in RefMet with this formula
Molecular descriptors
Molfile	5354 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKey	IIEWJVIFRVWJOD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC1CCCCC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Hydrocarbons
Sub Class	Hydrocarbons
Distribution of Ethylcyclohexane 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 Ethylcyclohexane
External Links
Pubchem CID	15504
LIPID MAPS	LMFA11000659
ChEBI ID	137775
EPA CompTox	DTXCID4030334
Spectral data for Ethylcyclohexane standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)