cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/sfwavjvilkduqg-sjlpkxtdsa-n.3
title: (3aR,11bS)-11b-Methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1

description: 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/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: O=C1CC[C@H]2[C@@]1(C)c1ccccc1-c1c2cccc1, and by the IUPAC name[cheminf_000107]: .
 
 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-57553

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 92.0 (°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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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
DOI: 10.14272/bojktcqeuaigcd-apwzrjjasa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C19H18O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/bojktcqeuaigcd-apwzrjjasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H18O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bojktcqeuaigcd-apwzrjjasa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H18O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/bojktcqeuaigcd-apwzrjjasa-n.1
title: (3aR,11bS)-10,11b-Dimethyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C19H18O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: 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/C19H18O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc2-c3ccccc3[C@@H]3[C@](c2c1)(C)C(=O)CC3, and by the IUPAC name[cheminf_000107]: .
 
 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-57564

 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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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
DOI: 10.14272/bojktcqeuaigcd-apwzrjjasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H18O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.15468/dl.csjuq3
title: Occurrence Download

description: A dataset containing 1371 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((5.27444 48.02521,5.29347 48.02521,5.29347 48.03809,5.27444 48.03809,5.27444 48.02521))",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 1371 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0005266-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/bealqugzbdsvaw-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C18H15FO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/bealqugzbdsvaw-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C18H15FO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/bealqugzbdsvaw-uhfffaoysa-n.1
title: 3-(4'-fluoro-[1,1'-biphenyl]-2-yl)-2-methylcyclopent-2-en-1-one
title: InChI=1S/C18H15FO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: 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/C18H15FO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc(cc1)c1ccccc1C1=C(C)C(=O)CC1, and by the IUPAC name[cheminf_000107]: .
 
 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-57470

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 135.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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
DOI: 10.14272/bealqugzbdsvaw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H15FO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bealqugzbdsvaw-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C18H15FO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/bealqugzbdsvaw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H15FO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.658xr8
title: Occurrence Download

description: A dataset containing 1244 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is France",
 "DatasetKey is Suivi de l'expansion du Frelon asiatique (Vespa velutina) : données Frelon",
 "GadmGid is FRA.13_1",
 "Month is one of (January, February, March, April, May, June, July, August, September, October, December, November)",
 "Year 2013-2025"
 ]
}

 The dataset includes 1244 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0005267-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/uoywhqhxfwzcly-uhfffaoysa-n.1
title: 2-methyl-3-(4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)cyclopent-2-en-1-one
title: InChI=1S/C19H15F3O/c1-12-15(10-11-18(12)23)17-5-3-2-4-16(17)13-6-8-14(9-7-13)19(20,21)22/h2-9H,10-11H2,1H3

description: 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/C19H15F3O/c1-12-15(10-11-18(12)23)17-5-3-2-4-16(17)13-6-8-14(9-7-13)19(20,21)22/h2-9H,10-11H2,1H3, and canonical SMILES descriptor[cheminf_000007]: O=C1CCC(=C1C)c1ccccc1c1ccc(cc1)C(F)(F)F, and by the IUPAC name[cheminf_000107]: .
 
 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-57477

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 142.0 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 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
DOI: 10.14272/uoywhqhxfwzcly-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C19H15F3O/c1-12-15(10-11-18(12)23)17-5-3-2-4-16(17)13-6-8-14(9-7-13)19(20,21)22/h2-9H,10-11H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/uoywhqhxfwzcly-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H15F3O/c1-12-15(10-11-18(12)23)17-5-3-2-4-16(17)13-6-8-14(9-7-13)19(20,21)22/h2-9H,10-11H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/uoywhqhxfwzcly-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H15F3O/c1-12-15(10-11-18(12)23)17-5-3-2-4-16(17)13-6-8-14(9-7-13)19(20,21)22/h2-9H,10-11H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/uoywhqhxfwzcly-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H15F3O/c1-12-15(10-11-18(12)23)17-5-3-2-4-16(17)13-6-8-14(9-7-13)19(20,21)22/h2-9H,10-11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uoywhqhxfwzcly-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H15F3O/c1-12-15(10-11-18(12)23)17-5-3-2-4-16(17)13-6-8-14(9-7-13)19(20,21)22/h2-9H,10-11H2,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/ggljnmcngtyzme-uhfffaoysa-n.1
title: 3-(4'-(tert-butyl)-[1,1'-biphenyl]-2-yl)-2-methylcyclopent-2-en-1-one
title: InChI=1S/C22H24O/c1-15-18(13-14-21(15)23)20-8-6-5-7-19(20)16-9-11-17(12-10-16)22(2,3)4/h5-12H,13-14H2,1-4H3

description: 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/C22H24O/c1-15-18(13-14-21(15)23)20-8-6-5-7-19(20)16-9-11-17(12-10-16)22(2,3)4/h5-12H,13-14H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: O=C1CCC(=C1C)c1ccccc1c1ccc(cc1)C(C)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 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-57483

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 100.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)
 
 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
DOI: 10.14272/ggljnmcngtyzme-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C22H24O/c1-15-18(13-14-21(15)23)20-8-6-5-7-19(20)16-9-11-17(12-10-16)22(2,3)4/h5-12H,13-14H2,1-4H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/ggljnmcngtyzme-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H24O/c1-15-18(13-14-21(15)23)20-8-6-5-7-19(20)16-9-11-17(12-10-16)22(2,3)4/h5-12H,13-14H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ggljnmcngtyzme-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H24O/c1-15-18(13-14-21(15)23)20-8-6-5-7-19(20)16-9-11-17(12-10-16)22(2,3)4/h5-12H,13-14H2,1-4H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.15468/dl.pmbjqb
title: Occurrence Download

description: A dataset containing 3478 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Mustela putorius",
 "Country is Spain",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 2015"
 ]
}

 The dataset includes 3478 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0005268-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/ggljnmcngtyzme-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H24O/c1-15-18(13-14-21(15)23)20-8-6-5-7-19(20)16-9-11-17(12-10-16)22(2,3)4/h5-12H,13-14H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dwxcsxvjdpvmps-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H15ClO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dwxcsxvjdpvmps-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H15ClO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dwxcsxvjdpvmps-uhfffaoysa-n.1
title: 3-(4'-chloro-[1,1'-biphenyl]-2-yl)-2-methylcyclopent-2-en-1-one
title: InChI=1S/C18H15ClO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: 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/C18H15ClO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)c1ccccc1C1=C(C)C(=O)CC1, and by the IUPAC name[cheminf_000107]: .
 
 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-57489

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 111.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)
 
 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
DOI: 10.14272/dwxcsxvjdpvmps-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C18H15ClO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/dwxcsxvjdpvmps-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C18H15ClO/c1-12-15(10-11-18(12)20)17-5-3-2-4-16(17)13-6-8-14(19)9-7-13/h2-9H,10-11H2,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)