BMRB

Biological Magnetic Resonance Data Bank


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

3-methylphenylacetate

Graphical representations:

3-methylphenylacetate image

View large 3D structure

Molecular Formula: C9 H10 O2

Natural Isotopic Abundance Mass: 150.1745

Mono-Isotopic Molecular Masses:

  • C12N14: 150.0680795652
  • C13N14: 159.0982731054
  • C12N15: 150.0680795652
  • C13N15: 159.0982731054

InChI String: InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3

Canonical and Isomeric SMILES: CC1=CC(=CC=C1)OC(=O)C

PUBCHEM iupac NAME
(3-methylphenyl) acetate

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac CAS NAME
acetic acid m-tolyl ester

PUBCHEM iupac OPENEYE NAME
m-tolyl acetate

PUBCHEM iupac SYSTEMATIC NAME
(3-methylphenyl) ethanoate

PubChem Substance (SID):   87314483   24877836   12310192
PubChem Compound (CID):   67406
KEGG: Compound ID   n/a
CAS Registry IDs:   122-46-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:615755   NMRShiftDB 10025063   ZINC ZINC04284473   NIST 200315570   MMCD cq_17577   MDL MFCD00041910

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