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

View large 3D structure

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: InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

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.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773