BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Methyl 4-acetoxycinnamate

Methyl 4-acetoxycinnamate synonyms

acetylated methyl coumarate; methyl 4-acetoxycinnamate

Wikipedia:

Graphical representations:

methyl 4-acetoxycinnamate image

View large 3D structure

Molecular Formula: C12 H12 O4

Natural Isotopic Abundance Mass: 220.22128

Mono-Isotopic Molecular Masses:

  • C12N14: 220.0735588736
  • C13N14: 232.1138169272
  • C12N15: 220.0735588736
  • C13N15: 232.1138169272

InChI String: InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
methyl 4-acetoxycinnamate

PubChem Substance (SID):   111677964
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 148
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773