Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53029
Common Name:	Butyl acrylate
Systematic Name:	butyl acrylate;butyl prop-2-enoate
RefMet Name:	Butyl acrylate
Synonyms:	Butyl acrylate; n-Butyl acrylate; n-Butyl propenoate [PubChem Synonyms]
Exact Mass:	128.0837 (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:	C7H12O2
InChIKey:	CQEYYJKEWSMYFG-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Acrylic acids and derivatives [C0004450]
ClassyFire direct parent:	Acrylic acid esters [C0004452]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCOC(=O)C=C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8846
CHEBI ID:	3245
HMDB ID:	HMDB0249474
EPA CompTox DB:	DTXCID104676
Plant Metabolite Hub(Pmhub):	MS000022020

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