Biological Magnetic Resonance Data Bank

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

4-isopropylbenzoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C10H12O2

Natural Isotopic Abundance Mass: 164.20108

Mono-Isotopic Molecular Masses:

  • C12N14: 164.0837296294
  • C13N14: 174.1172780074
  • C12N15: 164.0837296294
  • C13N15: 174.1172780074

InChI string: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

PubChem Compound (CID): 10820
CAS Registry number: 536-66-3
Sigma-Aldrich: 268402_ALDRICH
ChEBI: CHEBI:28122
KEGG Compound ID: C06578
NMRShiftDB: 20143554
ChemDB: 5534671
NIST Chemistry WebBook: 2318388268
MMCD: cq_03757
MDL: MFCD00002564

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,