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-isopropylbenzoic Acid

Graphical representations:

4-isopropylbenzoic acid image

Molecular Formula: C10 H12 O2

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)

canonical and isomeric SMILES: CC(C)C1=CC=C(C=C1)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
4-propan-2-ylbenzoic acid

PUBCHEM iupac TRADITIONAL NAME
cumic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
4-isopropylbenzoic acid

PubChem Substance (SID):   111677800   4947940   14717829
PubChem Compound (CID):   10820
KEGG: Compound ID   C06578
CAS Registry IDs:   536-66-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 268402_ALDRICH   ChEBI CHEBI:28122   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.