BMRB

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:

3-methylbenzyl alcohol image

Molecular Formula: C8 H10 O

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

canonical and isomeric SMILES: CC1=CC(=CC=C1)CO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(3-methylphenyl)methanol

PubChem Substance (SID):   85165321   9425   56311031
PubChem Compound (CID):   11476
KEGG: Compound ID   C07216
CAS Registry IDs:   587-03-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   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   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.