BMRB

Biological Magnetic Resonance Data Bank


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

2-phenylethanol

2-phenylethanol bmse000659 - Data

2-phenylethanol synonyms

beta-PEA; 2-Phenylethanol; 2-Phenylethyl alcohol; beta-Phenylethanol; benzeneethanol; phenethanol; 2-PEA; Benzylmethanol; Benzeneethanol; Phenylethyl alcohol; beta-Phenylethyl alcohol

Wikipedia:

Graphical representations:

2-phenylethanol image

View large 3D structure

Molecular Formula: C8 H10 O

Natural Isotopic Abundance Mass: 122.1644

Mono-Isotopic Molecular Masses:

  • C12N14: 122.0731649431
  • C13N14: 130.1000036455
  • C12N15: 122.0731649431
  • C13N15: 130.1000036455

InChI String: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-phenylethanol

PubChem Substance (SID):   111677797   7847260   49693478
PubChem Compound (CID):   6054
KEGG: Compound ID   C05853
CAS Registry IDs:   60-12-8
PDB Chemical Component   PEL
Miscellaneous Databases and IDs:   Sigma-Aldrich P6134_SIGMA   ChEBI CHEBI:49000   EPA DSSTox 41513   BioCyc CPD-7035   ZINC ZINC00895934   MMCD cq_03294   MDL MFCD00002886

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