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-methylcrotonaldehyde

Graphical representations:

3-methylcrotonaldehyde image

Molecular Formula: C5 H8 O

Natural Isotopic Abundance Mass: 84.11642

Mono-Isotopic Molecular Masses:

  • C12N14: 84.0575148789
  • C13N14: 89.0742890679
  • C12N15: 84.0575148789
  • C13N15: 89.0742890679

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methylbut-2-enal

PubChem Substance (SID):   85165260   839840   24858322
PubChem Compound (CID):   61020
KEGG: Compound ID   C07330
CAS Registry IDs:   107-86-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 304077_ALDRICH   ChEBI CHEBI:15825   EPA DSSTox 29607   ZINC ZINC00896834   ChemIDplus 000107868   ChemSpider 54980   EINECS 203-527-6   NMRShiftDB 20030925   NIST Chemistry WebBook 618598574   NIST 618598574   MMCD cq_04333   MDL MFCD00010291

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.