Biological Magnetic Resonance Data Bank

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

3-methylbenzyl Alcohol

Graphical representations:


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

PubChem Compound (CID): 11476
CAS Registry number: 587-03-1
Sigma-Aldrich: 188212_ALDRICH
ChemIDplus: 000587031
ChemSpider: 14213894
EINECS: 209-595-3
NMRShiftDB: 30102092
DTP/NCI: 9397
EPA DSSTox: 43549
ZINC: ZINC00896729
UM-BBD: c0241
KEGG Compound ID: C07216
ChemDB: 4124051
NIST Chemistry WebBook: 19896007
MMCD: cq_04252
MDL: MFCD00004646

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,