Biological Magnetic Resonance Data Bank

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

Trans-2,3-dimethylacrylic Acid

Graphical representations:


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Molecular Formula: C5H8O2

Natural Isotopic Abundance Mass: 100.11582

Mono-Isotopic Molecular Masses:

  • C12N14: 100.052429501
  • C13N14: 105.06920369
  • C12N15: 100.052429501
  • C13N15: 105.06920369

InChI string: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

CAS Registry number: 80-59-1
ChEBI: CHEBI:36432
KEGG Compound ID: C08279
LipidMAPS: LMFA01020030
MDL: MFCD00066864
MMCD: cq_04972
NIST Chemistry WebBook: 3971914985
NMRShiftDB: 20031164
PubChem Compound (CID): 125468
Sigma-Aldrich: T35203_ALDRICH

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,