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 image

Molecular Formula: C5 H8 O2

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)

canonical and isomeric SMILES: CC(=CC(=O)O)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methylbut-2-enoic acid

PUBCHEM iupac CAS NAME
3-methyl-2-butenoic acid

PubChem Substance (SID):   85165359   7849788   595015
PubChem Compound (CID):   10931
KEGG: Compound ID   n/a
CAS Registry IDs:   541-47-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   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.