tetrabutylammonium;acetate

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/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1, and canonical SMILES descriptor[cheminf_000007]: [O-]C(=O)C.CCCC[N+](CCCC)(CCCC)CCCC, and by the IUPAC name[cheminf_000107]: tetrabutylazanium;acetate.

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-44222

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

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)

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

本数据集对应一种与分子[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]进行表征：InChI描述符[cheminf_000113]：InChI=1S/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1，以及标准SMILES描述符[cheminf_000007]：[O-]C(=O)C.CCCC[N+](CCCC)(CCCC)CCCC，其IUPAC名称[cheminf_000107]为：四丁基铵；乙酸盐。
该物理化学实体[CHEBI_24431]含有溶剂组分[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]已在研究数据存储库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中完成注册，对应样本编号为：CRS-44222。
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]：无公开数据；沸点描述符[CHEMINF_000257]：无公开数据；折射率描述符[CHEMINF_000253]：无公开数据。
该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]表征：
CHMO:0000604 | 异核单量子相干谱（heteronuclear single quantum coherence, HSQC）
CHMO:0000596 | 无畸变极化转移增强实验（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000596 | 无畸变极化转移增强实验（distortionless enhancement with polarization transfer, DEPT）
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）
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）的分子档案库中，对应样本编号为：
本次数据集使用的本体包括：
CHEBI（Chemical Entities of Biological Interest，生物兴趣化学实体）：化学实体相关本体；
CHEMINF（chemical information ontology，化学信息本体）：用于描述化学实体相关信息实体的本体；
CHMO（Chemical Methods Ontology，化学方法本体）：化学实验方法相关本体；
OBI（Ontology for Biomedical Investigations，生物调查本体）：生物医学研究调查相关本体。