BMRB

Biological Magnetic Resonance Data Bank


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

P-Cresol

Graphical representations:

p-Cresol 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:

canonical and isomeric SMILES: CC1=CC=C(C=C1)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-methylphenol

PubChem Substance (SID):   85165246   14708985   7986840
PubChem Compound (CID):   2879
KEGG: Compound ID   C01468
CAS Registry IDs:   1319-77-3   1121-70-6   72269-62-6   106-44-5
PDB Chemical Component   PCR
Miscellaneous Databases and IDs:   Sigma-Aldrich 42429_FLUKA   ChEBI CHEBI:17847   ChemBank Spectrum_000850   HSDB 1814   ChemIDplus 000106445   ChemSpider 13880858   EINECS 203-398-6   CCRIS 647   NMRShiftDB 10008600   EPA DSSTox 1869   CambridgeSoft Corporation 1928   ZINC ZINC00897142   UM-BBD c0127   DrugBank DB01688   NIST Chemistry WebBook 134806773

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.