BMRB

Biological Magnetic Resonance Data Bank


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

Benzyl alcohol

Graphical representations:

Benzyl alcohol image

Molecular Formula: C7 H8 O

Natural Isotopic Abundance Mass: 108.13782

Mono-Isotopic Molecular Masses:

  • C12N14: 108.0575148789
  • C13N14: 115.0809987435
  • C12N15: 108.0575148789
  • C13N15: 115.0809987435

InCHi String: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
phenylmethanol

PubChem Substance (SID):   85165199   7995685   26707447
PubChem Compound (CID):   244
KEGG: Compound ID   D00077
CAS Registry IDs:   185532-71-2   1336-27-2   100-51-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 305197_ALDRICH   ChEBI CHEBI:17987   HSDB 46   BioCyc BENZYL-ALCOHOL   ChemIDplus 000100516   Caswell No. 081F   ChemSpider 10658331   MMDB 49809.8   EINECS 202-859-9   CCRIS 2081   NMRShiftDB 10005706   EPA Pesticide Chemical Code 009502   CambridgeSoft Corporation 989   EPA DSSTox 152   UM-BBD c0278   Beilstein Handbook Reference 4-06-00-02222   ChemDB 4948489   NIST Chemistry WebBook 736075466

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.