Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62431
Common Name:	Isooctane
Systematic Name:	2,2,4-trimethylpentane
RefMet Name:	Isooctane
Synonyms:	(CH3)2CHCH2C(CH3)3; Isobutyltrimethylmethane; iso-octane [PubChem Synonyms]
Exact Mass:	114.1409 (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:	C8H18
InChIKey:	NHTMVDHEPJAVLT-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Saturated hydrocarbons [C0004474]
ClassyFire subclass:	Saturated hydrocarbons [C0004474]
ClassyFire direct parent:	Aliphatic acyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)CC(C)(C)C
Studies:	Available studies (via RefMet name)

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PubChem CID:	10907
CHEBI ID:	62805
HMDB ID:	HMDB0245342

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