BMRB

Biological Magnetic Resonance Data Bank


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

3-methyl-2-butenoic Acid

Graphical representations:

3_methyl_2_butenoic_acid

View large 3D structure

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/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

PubChem Compound (CID): 10931
CAS Registry number: 541-47-9
Sigma-Aldrich: 38880_FLUKA
ChemSpider: 15222755
ChEBI: CHEBI:37127
LipidMAPS: LMFA01020097
NMRShiftDB: 20026073
NIST Chemistry WebBook: 1921528580
MMCD: cq_10657
MDL: MFCD00004366

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, https://www.nature.com/articles/sdata201773)