Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-Hydroxyphenethyl Alcohol

Graphical representations:

4-Hydroxyphenethyl alcohol image

View large 3D structure

Molecular Formula: C8 H10 O2

Natural Isotopic Abundance Mass: 138.1638000000

Mono-Isotopic Molecular Masses:

  • C12N14: 138.068079565
  • C13N14: 146.094918268
  • C12N15: 138.068079565
  • C13N15: 146.094918268

InChI String: InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

isomeric and canonical SMILES: C1=CC(=CC=C1CCO)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164996   153677   8315
PubChem Compound (CID):   10393
KEGG: Compound ID   C06044
CAS Registry IDs:   501-94-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 207-930-8   NSC 59876

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,