2,4,6-trimethylbenzaldehyde

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/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3, and canonical SMILES descriptor[cheminf_000007]: O=Cc1c(C)cc(cc1C)C, and by the IUPAC name[cheminf_000107]: 2,4,6-trimethylbenzaldehyde.

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-37661

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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

本数据集关联一个物理化学实体（physical chemical entity）[CHEBI_24431]，该实体与编号为CHEBI_25367的分子相关联。
该分子（molecule）[CHEBI_25367]可通过以下结构描述符（structural desciptors）[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3；
标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：O=Cc1c(C)cc(cc1C)C；
以及IUPAC命名（IUPAC name）[cheminf_000107]：2,4,6-三甲基苯甲醛。

该物理化学实体[CHEBI_24431]包含编号为CHEBI_46787的组分溶剂（component solvent），其对应的标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]为：

该物理化学实体[CHEBI_24431]在研究数据仓储（research data repository）chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号（Sample ID）为：CRS-37661

该物理化学实体[CHEBI_24431]可通过编号为CHEMINF_000025的物理描述符（physical descriptors）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[CHEBI_24431]还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，1H NMR）
CHMO:0000596 | 极化转移无畸变增强谱（distortionless enhancement with polarization transfer，DEPT）
CHMO:0000596 | 极化转移无畸变增强谱（distortionless enhancement with polarization transfer，DEPT）
CHMO:0000599 | 相关光谱法（correlation spectroscopy，COSY）
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:0000595 | 13C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 Insitute of Technology，KIT）的分子档案库，其对应的样本编号为：

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：生物调查本体（Ontology for Biomedical Investigations）