2-methyl-3-(4'-methyl-[1,1'-biphenyl]-2-yl)cyclopent-2-en-1-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/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(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-57463

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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)

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)

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

本数据集涉及一个与分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3；规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：Cc1ccc(cc1)c1ccccc1C1=C(C)C(=O)CC1；以及IUPAC名称（IUPAC name）[cheminf_000107]：
该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其可通过规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]表征为：
该物理化学实体[CHEBI_24431]已在研究数据仓库chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中完成注册，其样本编号为：CRS-57463
该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]表征：
熔点描述符（Melting point descriptor）[CHEMINF_000256]：142.0 ℃
沸点描述符（Boiling point descriptor）[CHEMINF_000257]：
折射率描述符（Refractive index descriptor）[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下检测分析实验[OBI:0000070][CHMO:0001133]进行表征：

CHMO:0000485 | 高分辨电喷雾电离质谱（high-resolution electrospray ionisation mass spectrometry, HRESIMS）
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱（attenuated total reflectance Fourier transform infrared spectroscopy, ATR-FTIR）
CHMO:0000593 | 1H核磁共振波谱（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000595 | 13C核磁共振波谱（13C nuclear magnetic resonance spectroscopy, 13C NMR）
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，其样本编号为：

所用本体如下：
CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，即关于化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）