基本情報
- CAS
68856-36-0- 標準SMILES
CCCCC(CC)C(=O)[O-].C[N+](C)(C)CCO- InChIKey
XUZNXNABRSCKOA-UHFFFAOYSA-M- 分子式
- C8H15O2.C5H14NO
- 平均分子量
- 247.37 g/mol
- 単同位体質量
- 247.21474379
名称と識別子
- 優先名称
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 2-ethylhexanoate (1:1)
- IUPAC
- 2-ethylhexanoate;2-hydroxyethyl(trimethyl)azanium
- 英語名
- choline 2-ethylhexanoate
- 分子式
- C13H29NO3
- 分子量
- 247.38
名称と別名
68856-36-0Choline 2-ethylhexanoate (1:1)EINECS 272-508-2DTXSID00887530Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 2-ethylhexanoate (1:1)Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-ethylhexanoic acid (1:1)RefChem:138064DTXCID001026821Choline 2-ethylhexanoateSCHEMBL501239NS000913152-Hydroxy-N,N,N-trimethylethan-1-aminium 2-ethylhexanoate
データベース識別子
- CAS
68856-36-0- PubChem CID
- 111386
- DTXSID
DTXSID00887530- EC Number
- 272-508-2
物性
構造計算による物性
- 極性表面積
- 60.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 6
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 140
物理化学的性質
- EPAの化学物質情報
- 2 · Choline 2-ethylhexanoate (1:1) (68856-36-0)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 22 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationChemical: Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-ethylhexanoic acid (1:1)
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing InformationEthanaminium, 2-hydroxy-N,N,N-trimethyl-, 2-ethylhexanoate (1:1): ACTIVE
関連反応
2 件
化合物ノート
読み込み中…