Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-isopropylbenzyl Alcohol

Graphical representations:


View large 3D structure

Molecular Formula: C10H14O

Natural Isotopic Abundance Mass: 150.21756

Mono-Isotopic Molecular Masses:

  • C12N14: 150.1044650715
  • C13N14: 160.1380134495
  • C12N15: 150.1044650715
  • C13N15: 160.1380134495

InChI string: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

PubChem Compound (CID): 325
CAS Registry number: 185532-73-4 536-60-7
Sigma-Aldrich: W293318_ALDRICH
ChemIDplus: 000536607
EINECS: 208-640-4
DiscoveryGate: 325
NMRShiftDB: 20055160
DTP/NCI: 15672
NIST: 1903109630
EPA DSSTox: 21626
CambridgeSoft Corporation: 2016
LeadScope: LS-2865
ZINC: ZINC00968247
KEGG Compound ID: C06576
ChemDB: 3969324
Beilstein Handbook Reference: 4-06-00-03348
Thomson Pharma: 00394981
NIST Chemistry WebBook: 1903109630
MMCD: cq_03755
MDL: MFCD00004663

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,