Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Methyl 3,4-dimethoxycinnamate

Methyl 3,4-dimethoxycinnamate synonyms

methyl 3,4-dimethoxycinnamate


Graphical representations:

methyl 3,4-dimethoxycinnamate image

View large 3D structure

Molecular Formula: C12 H14 O4

Natural Isotopic Abundance Mass: 222.23716

Mono-Isotopic Molecular Masses:

  • C12N14: 222.0892089378
  • C13N14: 234.1294669914
  • C12N15: 222.0892089378
  • C13N15: 234.1294669914

InChI String: InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+

Canonical and Isomeric SMILES: COC1=C(C=C(C=C1)C=CC(=O)OC)OC

methyl 3,4-dimethoxycinnamate

PubChem Substance (SID):   111678067
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 70
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,