Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Hydroxyphenylethanol Diacetate

Hydroxyphenylethanol Diacetate synonyms

Hydroxyphenylethanol diacetate; 1-acetoxy-1-(4-acetoxyphenyl)ethane


Graphical representations:

Hydroxyphenylethanol diacetate image

View large 3D structure

Molecular Formula: C12 H14 O4

Natural Isotopic Abundance Mass: 222.23716

Mono-Isotopic Molecular Masses:

  • C12N14: 222.0892089378
  • C13N14: 234.1294669914
  • C12N15: 222.0892089378
  • C13N15: 234.1294669914

InChI String: InChI=1S/C12H14O4/c1-8(15-9(2)13)11-4-6-12(7-5-11)16-10(3)14/h4-8H,1-3H3/t8-/m1/s1

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

Hydroxyphenylethanol diacetate

PubChem Substance (SID):   111677919
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 23
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,