diethyl (E)-but-2-enedioate

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/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)/C=C/C(=O)OCC, and by the IUPAC name[cheminf_000107]: diethyl (E)-but-2-enedioate.

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-42367

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

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

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

这是一个与分子[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]进行描述：
InChI描述符[cheminf_000113]：InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+；规范SMILES描述符[cheminf_000007]：CCOC(=O)/C=C/C(=O)OCC；以及IUPAC名称[cheminf_000107]：diethyl (E)-but-2-enedioate。

该物理化学实体[CHEBI_24431]含有一种组分溶剂[CHEBI_46787]，其可通过规范SMILES描述符[cheminf_000007]描述：

该物理化学实体[CHEBI_24431]在研究数据仓库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本ID如下：CRS-42367

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]描述：
熔点描述符[CHEMINF_000256]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]可通过以下实验分析[OBI:0000070][CHMO:0001133]进一步描述：

CHMO:0000593 | 氢核磁共振波谱法（1H NMR）

CHMO:0000595 | 碳-13核磁共振波谱法（13C NMR）

CHMO:0001150 | 氢-氢相关波谱法（1H-1H COSY）

CHMO:0001146 | 氢-碳异核单量子相干波谱法（1H-13C HSQC）

CHMO:0001148 | 氢-碳异核多键相干波谱法（13C-1H HMBC）

该物理化学实体[CHEBI_24431]已沉积至卡尔斯鲁厄理工学院（KIT）的分子档案库，其样本ID如下：

使用的本体：
CHEBI - 生物相关化学实体
CHEMINF - 化学信息本体（关于化学实体的信息实体）
CHMO - 化学方法本体
OBI - 生物医学研究本体