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

4-isopropylbenzoic Acid bmse000662 - Data

4_isopropylbenzoic_acid synonyms

Cuminic acid; Benzoic acid, 4-(1-methylethyl)-; 4-(propan-2-yl)benzoic acid; 4-Isopropylbenzoic acid; Cumic acid; p-Cumate; Benzoic acid, p-isopropyl-; 4-(1-Methylethyl)benzoic acid; p-Isopropylbenzoic acid

Wikipedia:

Graphical representations:

4_isopropylbenzoic_acid

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, https://www.nature.com/articles/sdata201773)