BMRB

Biological Magnetic Resonance Data Bank


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

Isoprene

Graphical representations:

Isoprene image

Molecular Formula: C5 H8

Natural Isotopic Abundance Mass: 68.11702

Mono-Isotopic Molecular Masses:

  • C12N14: 68.0626002568
  • C13N14: 73.0793744458
  • C12N15: 68.0626002568
  • C13N15: 73.0793744458

InCHi String: InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

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

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-methylbuta-1,3-diene

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
isoprene

PubChem Substance (SID):   126596884   24870237   11533712
PubChem Compound (CID):   6557
KEGG: Compound ID   C16521
CAS Registry IDs:   823271-95-0   78006-92-5   78-79-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 78-79-5   Beilstein Registry Number 969158   MDL number MFCD00008600   Sigma-Aldrich 464953_ALDRICH   EPA DSSTox 33586   ChEBI CHEBI:35194   HSDB 620   BioCyc CPD-9436   ChemIDplus 000078795   ChemSpider 13470775   EINECS 201-143-3   CCRIS 6253   NMRShiftDB 10016438   NIST Chemistry WebBook 459890044

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.