BMRB

Biological Magnetic Resonance Data Bank


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

Phenylacetaldehyde

Graphical representations:

phenylacetaldehyde image

Molecular Formula: C8 H8 O

Natural Isotopic Abundance Mass: 120.14852

Mono-Isotopic Molecular Masses:

  • C12N14: 120.0575148789
  • C13N14: 128.0843535813
  • C12N15: 120.0575148789
  • C13N15: 128.0843535813

InCHi String:

Canonical and Isomeric SMILES: C1=CC=C(C=C1)CC=O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-phenylacetaldehyde

PUBCHEM iupac SYSTEMATIC NAME
2-phenylethanal

PubChem Substance (SID):   7852975   4868073   37910133
PubChem Compound (CID):   998
KEGG: Compound ID   C00601
CAS Registry IDs:   122-78-1
PDB Chemical Component   HY1   FER
Miscellaneous Databases and IDs:   Sigma-Aldrich 107395_ALDRICH   ChEBI CHEBI:16424   ChemIDplus 000122781   ChemSpider 13881437   EINECS 204-574-5   NMRShiftDB 10024902   EPA DSSTox 1483   ZINC ZINC00895323   ChemDB 3969194   NIST Chemistry WebBook 1079526415

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.