BMRB

Biological Magnetic Resonance Data Bank


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

4-acetoxybenzyl Acetate

4-acetoxybenzyl Acetate bmse010015 - Data

4-acetoxybenzyl Acetate synonyms

p-Hydroxybenzyl alcohol diacetate; 4-acetoxybenzyl acetate

Wikipedia:

Graphical representations:

4-acetoxybenzyl acetate image

View large 3D structure

Molecular Formula: C11 H12 O4

Natural Isotopic Abundance Mass: 208.21058

Mono-Isotopic Molecular Masses:

  • C12N14: 208.0735588736
  • C13N14: 219.1104620894
  • C12N15: 208.0735588736
  • C13N15: 219.1104620894

InChI String: InChI=1S/C11H12O4/c1-8(12)14-7-10-3-5-11(6-4-10)15-9(2)13/h3-6H,7H2,1-2H3

Canonical and Isomeric SMILES: CC(=O)OCC1=CC=C(C=C1)OC(C)=O

Beilstein
4-acetoxybenzyl acetate

PubChem Substance (SID):   111677920
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 24
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