BMRB

Biological Magnetic Resonance Data Bank


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

Dihydrocoumarin

Graphical representations:

Dihydrocoumarin image

Molecular Formula: C9 H8 O2

Natural Isotopic Abundance Mass: 148.15862

Mono-Isotopic Molecular Masses:

  • C12N14: 148.052429501
  • C13N14: 157.0826230412
  • C12N15: 148.052429501
  • C13N15: 157.0826230412

InCHi String: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

canonical and isomeric SMILES: C1CC(=O)OC2=CC=CC=C21

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
chroman-2-one

PUBCHEM iupac CAS NAME
2-chromanone

PubChem Substance (SID):   85165204   10505364   4917598
PubChem Compound (CID):   660
KEGG: Compound ID   C02274
CAS Registry IDs:   119-84-6   1341-36-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich D104809_ALDRICH   ChEBI CHEBI:16151   HSDB 4333   BioCyc DIHYDROCOUMARIN   ChemIDplus 000119846   ChemSpider 16345009   EINECS 204-354-9   CCRIS 5803   NMRShiftDB 10009218   EPA DSSTox 474   UM-BBD c0397   Beilstein Handbook Reference 5-17-10-00013   ChemDB 4557212   NCGC NCGC00091491-01   NIST Chemistry WebBook 1662888345

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.