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-methylbenzyl Alcohol

Graphical representations:


View large 3D structure

Molecular Formula: C8H10O

Natural Isotopic Abundance Mass: 122.1644

Mono-Isotopic Molecular Masses:

  • C12N14: 122.0731649431
  • C13N14: 130.1000036455
  • C12N15: 122.0731649431
  • C13N15: 130.1000036455

InChI string: InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

PubChem Compound (CID): 11505
CAS Registry number: 185532-77-8 589-18-4
Sigma-Aldrich: 127809_ALDRICH
ChemIDplus: 000589184
ChemSpider: 10609780
EINECS: 209-639-1
CCRIS: 5112
NMRShiftDB: 20035890
DTP/NCI: 3992
EPA DSSTox: 33905
ZINC: ZINC00896402
UM-BBD: c0200
KEGG Compound ID: C06757
NCGC: NCGC00091215-01
ChemDB: 6321842
Beilstein Handbook Reference: 4-06-00-03171
NIST Chemistry WebBook: 297622274
MMCD: cq_03903
MDL: MFCD00004664

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,