2-ethyl-1-hexanol

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/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC(CO)CC, and by the IUPAC name[cheminf_000107]: 2-ethylhexan-1-ol.

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-58819

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:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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)

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

本数据集涉及一种与分子（molecule[CHEBI_25367]）相关联的物理化学实体（physical chemical entity[CHEBI_24431]）。
该分子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/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3；标准SMILES描述符（canonical SMILES descriptor[cheminf_000007]）：CCCCCC(CO)CC；以及国际纯粹与应用化学联合会命名（IUPAC name[cheminf_000107]）：2-乙基-1-己醇。

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

该物理化学实体在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-58819。

该物理化学实体可通过以下物理描述符（CHEMINF_000025）进行表征：
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]）：

该物理化学实体还可通过以下检测分析方法（assays）进行表征，对应本体标识为OBI:0000070与CHMO:0001133：
CHMO:0000604 | 异核单量子相干谱（heteronuclear single quantum coherence, HSQC）
CHMO:0000599 | 相关光谱法（correlation spectroscopy, COSY）
CHMO:0000601 | 异核多键相干谱（heteronuclear multiple bond coherence, HMBC）
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, ¹H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy, ¹³C NMR）
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（DEPT）

该物理化学实体已被提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，其对应样本编号为：

所用本体包括：
CHEBI：生物兴趣化学实体本体（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）