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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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beta-PEA; 2-Phenylethanol; 2-Phenylethyl alcohol; beta-Phenylethanol; benzeneethanol; phenethanol; 2-PEA; Benzylmethanol; Benzeneethanol; Phenylethyl alcohol; beta-Phenylethyl alcohol
Molecular Formula: C8 H10 O
Natural Isotopic Abundance Mass: 122.1644
Mono-Isotopic Molecular Masses:
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
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