BMRB

Biological Magnetic Resonance Data Bank


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

Ocimene

Graphical representations:

Ocimene image

Molecular Formula: C10 H16

Natural Isotopic Abundance Mass: 136.23404

Mono-Isotopic Molecular Masses:

  • C12N14: 136.1252005136
  • C13N14: 146.1587488916
  • C12N15: 136.1252005136
  • C13N15: 146.1587488916

InCHi String: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+

canonical SMILES: CC(=CCC=C(C)C=C)C

isomeric SMILES: CC(=CC/C=C(\C)/C=C)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(3E)-3,7-dimethylocta-1,3,6-triene

PubChem Substance (SID):   144080965   56311434   135610944
PubChem Compound (CID):   5281553
KEGG: Compound ID   C09873
CAS Registry IDs:   11022-64-3   1856-63-9   3779-61-1   11009-78-2   13877-91-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 13877-91-3   MMCD cq_06542   EPA DSSTox 44137   ChEBI CHEBI:64280   LipidMAPS LMPR0102010021   BioCyc CPD-4889   ChemIDplus 0013877913   ChemSpider 4444881   EINECS 237-641-2   NIST Chemistry WebBook 60136743

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.