Dataset

(2,2-dimethylchromen-6-yl)methanol

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/C12H14O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7,13H,8H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: OCc1ccc2c(c1)C=CC(O2)(C)C, and by the IUPAC name[cheminf_000107]: (2,2-dimethylchromen-6-yl)methanol.

  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-24244

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

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

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

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

    CHMO:0000630 | infrared absorption spectroscopy (IR)

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

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

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

  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/C12H14O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7,13H,8H2,1-2H3
SMILES CC1(C)C=Cc2cc(CO)ccc2O1
InChI Key QNBPDVUHGIPLIS-UHFFFAOYSA-N
Molecular Formula C12H14O2

Data and Resources

Related Resources

Metadata Information

Field Value
DOI
License URL
Source
Version
Author Vanderheiden-Schroen, Sylvia, Volz, Nicole
Maintainer chemotion-repository
Language en
Measurement Technique IRI
MetadataCreated 2024-02-10T09:57:28.388088
MetadataModified 2024-02-10T09:57:28.388093
MetadataPublished
Field Value
Measurement Technique
Measurement Variables