Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204359
Common Name:	Cinnamyl acetate
Systematic Name:	[(E)-cinnamyl] acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	176.0837 (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:	C11H12O2
InChIKey:	WJSDHUCWMSHDCR-VMPITWQZSA-N
ClassyFire superclass:	Organic acids
ClassyFire subclass:	Phenylpropanoids
ClassyFire direct parent:	Cinnamic acids
SMILES:	CC(=O)OC/C=C/c1ccccc1
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282110
CHEBI ID:	156069
KEGG ID:	C12299
Chemspider ID:	4445319

Calculated physicochemical properties:

No data available

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