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Biological Magnetic Resonance Data Bank


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

1-(3,4-Dimethoxyphenyl)ethanol

1-(3,4-Dimethoxyphenyl)ethanol bmse010004 - Data

1-(3,4-Dimethoxyphenyl)ethanol synonyms

1-(3,4-Dimethoxyphenyl)ethanol

Wikipedia:

Graphical representations:

1-(3,4-Dimethoxyphenyl)ethanol image

View large 3D structure

Molecular Formula: C10 H14 O3

Natural Isotopic Abundance Mass: 182.21636

Mono-Isotopic Molecular Masses:

  • C12N14: 182.0942943157
  • C13N14: 192.1278426937
  • C12N15: 182.0942943157
  • C13N15: 192.1278426937

InChI String: InChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3/t7-/m1/s1

Canonical and Isomeric SMILES: CC(C1=CC(=C(C=C1)OC)OC)O

Beilstein
1-(3,4-Dimethoxyphenyl)ethanol

PubChem Substance (SID):   111677910
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 13
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