Dataset

isochroman-3-one

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2, and canonical SMILES descriptor[cheminf_000007]: O=C1OCc2c(C1)cccc2, and by the IUPAC name[cheminf_000107]: 1,4-dihydroisochromen-3-one.

  The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

  The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-42112

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 
  Boiling point descriptor[CHEMINF_000257]: 
  Refractive index descriptor[CHEMINF_000253]:

  The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

    CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

    CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

    CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

    CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

    CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

    CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

    CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

  The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

  Used ontologies:
  CHEBI - Chemical Entities of Biological Interest
  CHEMINF - chemical information ontology (information entities about chemical entities)
  CHMO - Chemical Methods Ontology
  OBI - Ontology for Biomedical Investigations

Chemical Info

molecular Image
InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
SMILES O=C1Cc2ccccc2CO1
InChI Key ILHLUZUMRJQEAH-UHFFFAOYSA-N
Molecular Formula C9H8O2

Data and Resources

Related Resources

Metadata Information

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DOI
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Author Alpin, Jana
Maintainer chemotion-repository
Language en
MetadataCreated 2024-06-23T02:07:39.883870
MetadataModified 2024-06-23T02:07:39.883875
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