Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49211
Common Name:	1,3-Octadiene
Systematic Name:	(3E)-octa-1,3-diene
RefMet Name:	1,3-Octadiene
Synonyms:	[PubChem Synonyms]
Exact Mass:	110.1095 (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:	C8H14
InChIKey:	QTYUSOHYEPOHLV-FNORWQNLSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Unsaturated hydrocarbons [C0004475]
ClassyFire subclass:	Olefins [C0002838]
ClassyFire direct parent:	Alkadienes [C0001019]
SMILES:	C=C/C=C/CCCC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	517653
HMDB ID:	HMDB0040966
Chemspider ID:	451647

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