1-(4-methoxyphenyl)ethanone

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/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)C(=O)C, and by the IUPAC name[cheminf_000107]: 1-(4-methoxyphenyl)ethanone.

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-44256

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:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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

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

CHMO:0000599 | correlation spectroscopy (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

本数据集对应一个与分子（molecule）[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符（structural descriptors）[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3；标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：COc1ccc(cc1)C(=O)C；IUPAC命名（IUPAC name）[cheminf_000107]：1-(4-甲氧基苯基)乙酮。

该物理化学实体[CHEBI_24431]包含一种组分溶剂（component solvent）[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：

该物理化学实体[CHEBI_24431]在研究数据存储库（research data repository）chemotion（网址：www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号（Sample ID）为：CRS-44256。

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]表征：
熔点描述符（melting point descriptor）[CHEMINF_000256]：
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]还可通过以下分析检测方法（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 氢核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000604 | 异核单量子相干谱（heteronuclear single quantum coherence, HSQC）
CHMO:0000601 | 异核多键相干谱（heteronuclear multiple bond coherence, HMBC）
CHMO:0000596 | 无畸变极化转移增强技术（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000596 | 无畸变极化转移增强技术（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000599 | 相关光谱法（correlation spectroscopy, COSY）
CHMO:0000595 | 碳十三核磁共振波谱法（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（Molecule Archive），其对应的样本编号（Sample ID）为：

所用本体（ontologies）包括：
CHEBI：生物感兴趣化学实体本体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，用于描述化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）