BMRB

Biological Magnetic Resonance Data Bank


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

(3R)-3-(4-methylphenyl)butanoic Acid

(3R)-3-(4-methylphenyl)butanoic Acid bmse012320 - Data

(3R)-3-(4-methylphenyl)butanoic Acid synonyms

Wikipedia:

Graphical representations:

(3R)-3-(4-methylphenyl)butanoic

View large 3D structure

Molecular Formula: C11H14O2

Natural Isotopic Abundance Mass: 178.22766

Mono-Isotopic Molecular Masses:

  • C12N14: 178.099379688
  • C13N14: 189.13628290600005
  • C12N15: 178.099379688
  • C13N15: 189.13628290600005

InChI string: InChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13)/t9-/m1/s1

EU-OPENSCREEN: EOS103065

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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)