基本情報
- CAS
2160-93-2- 標準SMILES
CC(C)(C)N(CCO)CCO- InChIKey
XHJGXOOOMKCJPP-UHFFFAOYSA-N- 分子式
- C8H19NO2
- 平均分子量
- 161.24 g/mol
- 単同位体質量
- 161.14157885
名称と識別子
- 優先名称
- tert-Butyldiethanolamine
- IUPAC
- 2-[tert-butyl(2-hydroxyethyl)amino]ethanol
- 現地名
- N-tert-ブチルジエタノールアミン
- 英語名
- N-tert-Butyldiethanolamine
- 分子式
- C8H19NO2
- 分子量
- 161.24
名称と別名
名称をさらに表示
データベース識別子
- CAS
2160-93-2- PubChem CID
- 62430
- DTXSID
DTXSID8029230- ChEMBL
CHEMBL3184494- UNII
- VUZ7LWS39G
- EC Number
- 218-480-7
- Nikkaji
- J208.114H
物性
構造計算による物性
- XLogP
- -0.1
- 極性表面積
- 43.7 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 92.8
実験および物理化学的性質
物理化学的性質
- 融点
- 40 · 40-45 °C(lit.)
- 沸点
- 136 · 136-139 °C12 mm Hg(lit.)
- 比重(密度)
- 0.983 g/mL · 0.983 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.2 · 0.2-0.36Pa at 20-25℃
- 屈折率
- 20 · n20/D 1.4666(lit.)
- 闪点
- 230 °F · >230 °F
- 水溶解度
- Completely soluble in water
- 外見
- Solid
- 酸解離定数(Pka)
- 14.42 · 14.42±0.10(Predicted)
- 比重
- 0.983 · 0.983
- 色
- White to Yellow to Orange
- BRN
- 1739942 · 1739942
- InChI
- 1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3
- InChIKey
- XHJGXOOOMKCJPP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)N(CCO)CCO
- LogP
- -1.6 · -1.6-0.1 at 20℃ and pH7-11
- CAS データベース
- 2160 · 2160-93-2(CAS DataBase Reference)
- EPAの化学物質情報
- tert-Butyldiethanolamine (2160-93-2)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 61.8% (235 of 380) of all reports.
Danger
H314 (37.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 380 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Status: Active Update: 24-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27085
t-Butyldiethanolamine: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 3
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- KK7178750
- ridadr
- UN 3259 8/PG 3
- hs_code
- 2922.19.9690
- risk_code
- 36/38-34
- 化審法
- (2)-353
- hazard_code
- Xi,C
- safety_code
- 26-36-45-36/37/39
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
応用分野
用途有機合成原料。
説明N-test-butyl diethanolamine is a tertiary amine that has been shown to have a genotoxic potential. It can be used as a copper complexing agent to measure the copper concentration in solutions. The titration method involves adding N-tert-Butyldiethanolamine to a copper chloride and piperazine solution, followed by diethanolamine titration until the blue color disappears. This process can be used for sample preparation of amines or other compounds with reactive functional groups. N-tert-butyldiethanolamine has been shown to cause genotoxic activity, but only at high concentrations (>1 mM). This agent is also an organic solvent and may react with other chemicals, such as metals, over time. The electrochemical studies show that N-tert-Butyldiethanolamine is a suitable electron donor and will form redox couples with many different metal ions.
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