Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51319
Common Name:	But-3-yn-1-ol
Systematic Name:	but-3-yn-1-ol
Synonyms:	1-butyn-4-ol; 3-butynol; 3-butynyl alcohol; 4-hydroxy-1-butyne; 4-hydroxy-but-1-yne; but-3-yn-1-ol; homopropargyl alcohol [PubChem Synonyms]
Exact Mass:	70.0419 (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:	C4H6O
InChIKey:	OTJZCIYGRUNXTP-UHFFFAOYSA-N
ClassyFire superclass:	Carbides [C0004469]
ClassyFire class:	Acetylides [C0004478]
ClassyFire subclass:	Acetylides [C0004478]
ClassyFire direct parent:	Aliphatic acyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C#CCCO
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13566
CHEBI ID:	27444
BMRB ID:	bmse000362
NP-MRD ID(NMR):	NP0002711
Plant Metabolite Hub(Pmhub):	MS000019017

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