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/C15H14O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h4-8H,1-3H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc2occ(c2cc2-c1ccc2C)C, and by the IUPAC name[cheminf_000107]: 1,5,8-trimethylazuleno[6,5-b]furan.

  The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: Cc1cc2occ(c2cc2-c1ccc2C)C
  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-28560

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 107.0 - 108.0 (°C)
  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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

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

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

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

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

    CHMO:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)

    CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)

    CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)

    CHMO:0000497 | gas chromatography-mass spectrometry (GCMS)

    CHMO:0000577 | electrospray ionisation tandem mass spectrometry (ESI-MS2)

  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/C15H14O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h4-8H,1-3H3
SMILES Cc1cc2occ(C)c2cc2c(C)ccc1-2
Molecular Formula C15H14O
Exact Mass 210.276 g/mol

Data and Resources

Related Resources

Additional Info

Field Value
Author Keltsch, Nils, Munzert, Viola, Zeller, Klaus-Peter, Siehl, Hans-Ullrich, Berger, Stefan, Sicker, Dieter
Maintainer chemotion-repository
Last Updated May 14, 2023, 02:15 (UTC)
Created May 14, 2023, 02:15 (UTC)
Identifier https://dx.doi.org/10.14272/LMVGRKPOXLBIFQ-UHFFFAOYSA-N.1
contributor Fischer, Tillmann G.
creator Keltsch, Nils
date 2022-11-28T15:17:23
metadata_modified 2023-05-11T14:09:03
publicationYear 2023
relationIdType DOI
set_spec publication
Language en