2,4,6-trimethylaniline

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/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c(c(c1)C)N, and by the IUPAC name[cheminf_000107]: 2,4,6-trimethylaniline.

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-43878

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

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

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000599 | correlation spectroscopy (COSY)

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

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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

本数据集涉及一个关联于分子（molecule，CHEBI_25367）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（cheminf_000113）：InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3；标准SMILES描述符（cheminf_000007）：Cc1cc(C)c(c(c1)C)N；以及IUPAC名称（cheminf_000107）：2,4,6-三甲基苯胺。
该物理化学实体（CHEBI_24431）包含组分溶剂（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）在科研数据仓库chemotion（网址：www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-43878。
该物理化学实体（CHEBI_24431）可通过以下物理描述符（CHEMINF_000025）进行表征：熔点描述符（CHEMINF_000256）：[无数据]；沸点描述符（CHEMINF_000257）：[无数据]；折射率描述符（CHEMINF_000253）：[无数据]。
该物理化学实体（CHEBI_24431）还可通过以下分析测试（assays，OBI:0000070、CHMO:0001133）进行表征：CHMO:0000595 | 13C核磁共振波谱法（13C NMR）；CHMO:0000596 | 极化转移无畸变增强谱（DEPT）；CHMO:0000604 | 异核单量子相干谱（HSQC）；CHMO:0000599 | 相关光谱法（COSY）；CHMO:0000596 | 极化转移无畸变增强谱（DEPT）；CHMO:0000601 | 异核多键相干谱（HMBC）；CHMO:0000593 | 1H核磁共振波谱法（1H NMR）。
该物理化学实体（CHEBI_24431）已提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology，KIT）的分子档案库，对应的样本编号为：
所用本体包括：CHEBI - 生物兴趣化学实体（Chemical Entities of Biological Interest）；CHEMINF - 化学信息本体（针对化学实体的信息实体）；CHMO - 化学方法本体；OBI - 生物调查本体。