Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70089
Common Name:	Propyl cinnamate
Systematic Name:	propyl (E)-3-phenylprop-2-enoate
RefMet Name:	Propyl cinnamate
Synonyms:	n-Propyl cinnamate; CINNAMIC ACID, PROPYL ESTER; Propyl 3-phenylpropenoate; Propyl beta-phenylacrylate [PubChem Synonyms]
Exact Mass:	190.0994 (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:	C12H14O2
InChIKey:	OLLPXZHNCXACMM-CMDGGOBGSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Cinnamic acid esters [C0003480]
ClassyFire direct parent:	Cinnamic acid esters [C0003480]
MoNA MS spectra:	View MS spectra
SMILES:	CCCOC(=O)/C=C/c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5270647
HMDB ID:	HMDB0037700
KEGG ID:	C06360
EPA CompTox DB:	DTXCID5048001
Plant Metabolite Hub(Pmhub):	MS000019105

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