Biological Magnetic Resonance Data Bank

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

2-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/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3

PubChem Compound (CID): 6994
CAS Registry number: 89-95-2
Sigma-Aldrich: 188476_ALDRICH
ZINC: ZINC00896724
ChemIDplus: 000089952
UM-BBD: c0249
ChemSpider: 11634569
EINECS: 201-954-2
KEGG Compound ID: C07213
ChemDB: 6681872
NIST: 3720291047
MMCD: cq_04249
MDL: MFCD00004622

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,