BMRB

Biological Magnetic Resonance Data Bank


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

P-Methoxybenzyl Alcohol synonyms

p-Methoxybenzyl alcohol; 4-methoxybenzyl alcohol

Wikipedia:

Graphical representations:

p-Methoxybenzyl alcohol image

View large 3D structure

Molecular Formula: C8 H10 O2

Natural Isotopic Abundance Mass: 138.1638

Mono-Isotopic Molecular Masses:

  • C12N14: 138.0680795652
  • C13N14: 146.0949182676
  • C12N15: 138.0680795652
  • C13N15: 146.0949182676

InChI String: InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

Canonical and Isomeric SMILES: COC1=CC=C(C=C1)CO

Beilstein
p-Methoxybenzyl alcohol

PubChem Substance (SID):   111677926
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 37
Miscellaneous Databases and IDs:   n/a

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