BMRB

Biological Magnetic Resonance Data Bank


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

Cuminaldehyde

Graphical representations:

cuminaldehyde image

Molecular Formula: C10 H12 O

Natural Isotopic Abundance Mass: 148.20168

Mono-Isotopic Molecular Masses:

  • C12N14: 148.0888150073
  • C13N14: 158.1223633853
  • C12N15: 148.0888150073
  • C13N15: 158.1223633853

InCHi String: InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

canonical and isomeric SMILES: CC(C)C1=CC=C(C=C1)C=O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
4-propan-2-ylbenzaldehyde

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
4-isopropylbenzaldehyde

PubChem Substance (SID):   85165289   10505785   2259
PubChem Compound (CID):   326
KEGG: Compound ID   C06577
CAS Registry IDs:   122-03-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich W234109_ALDRICH   BioCyc CPD-1003   ChemIDplus 000122032   EINECS 204-516-9   NMRShiftDB 10024885   DTP/NCI 4886   CambridgeSoft Corporation 2014   EPA DSSTox 21974   ZINC ZINC00968248   UM-BBD c0377   Beilstein Handbook Reference 4-07-00-00723   NIST Chemistry WebBook 1376662748   MMCD cq_03756   MDL MFCD00006953

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.