N-ブチルジエタノールアミン
N-ブチルジエタノールアミン · N-ブチル-N,N-ジ(2-ヒドロキシエチル)アミン · 3-ブチル-3-アザペンタン-1,5-ジオール · ブチルジエタノールアミン · 2,2'-(ブチルイミノ)ビス(エタノール) · 2,2'-(ブチルイミノ)ビスエタノール · 2,2'-(ブチルイミノ)ジエタノール · Ｎ－ブチル－Ｎ，Ｎ－ビス（ヒドロキシルエチル）アミン
識別子と物理属性
| CAS No. | 102-79-4 |
|---|---|
| 分子式 | C8H19NO2 |
| 平均分子量 | 161.24 g/mol |
| 単同位体質量 | 161.14157885 g/mol |
| SMILES | CCCCN(CCO)CCO |
| InChIKey | GVNHOISKXMSMPX-UHFFFAOYSA-N |
| PubChem CID | 7620 |
| ChEMBL | CHEMBL3181802 |
| EC No. | 203-055-0 |
| DTXSID | DTXSID1044354 |
| 現地名 | N-ブチルジエタノールアミン |
化学・物理的性質
| XLogP | 0.1 |
|---|---|
| 極性表面積 | 43.7 |
| 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 | 7 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 72.5 |
| 物質分類 | Nitrogen Compounds -> Ethanolamines |
| SpringerMaterials Properties | Optical coefficient |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | LiquidColorless to pale yellow liquid with a mild odor[Taminco MSDS] |
| Collision Cross Section | 136.3 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID1044354] |
| 融点 | -70 °C (lit.) |
| 沸点 | 273-275 °C/741 mmHg (lit.) |
| 密度 | 0.986 g/mL at 25 °C (lit.) |
| 蒸気密度 | 5.5 (vs air) |
| 蒸気圧 | 1 mm Hg ( 25 °C) |
| 屈折率 | n20/D 1.463(lit.) |
| 引火点 | 260 °F |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 14.41±0.10(Predicted) |
| 外観・状態 | 粉 |
| 比重 | 0.970 (20/4℃) |
| 色 | 赤褐色～こげ茶色 |
| pH | 10.8-11.1 (100g/l, H2O, 20℃) |
| 爆発限界 | 1.1-6.5%(V) |
| 溶解度 | 混和性 |
| BRN | 1739642 |
| 安定性 | 安定。可燃性。強力な酸化剤とは相容れない。 |
| 化粧品成分の機能 | バッファリング |
| InChI | 1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3 |
| InChIKey | GVNHOISKXMSMPX-UHFFFAOYSA-N |
| SMILES | CCCCN(CCO)CCO |
| LogP（分配係数） | 0.58 at 25℃ |
| CAS データベース | 102-79-4(CAS DataBase Reference) |
| NISTの化学物質情報 | Ethanol, 2,2'-(butylimino)bis-(102-79-4) |
| EPAの化学物質情報 | Ethanol, 2,2'-(butylimino)bis- (102-79-4) |
化学的特性
colourless to light yellow liquid
安全性と法規制
| GHS 分類 | DangerH314 (20.6%): 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 310 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] |
|---|---|
| 規制情報 | Chemical: Ethanol, 2,2'-(butylimino)bis-Ethanol, 2,2'-(butylimino)bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanol, 2,2'-(butylimino)bis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17804Ethanol, 2,2'-(butylimino)bis-: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Ethanol, 2,2'-(butylimino)bis-: Environment tier I assessment |
| 有害性の概要 | A mild skin irritantCorrosive to eyesNo sensitization observed in experimental animals[Taminco MSDS] See 2-N-Dibutylaminoethanol. |
| Hazard Classes and Categories | Skin Corr. 1B (20.6%)Eye damage - category 1 |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | KK0525000 |
| 毒性 | LD50 orally in Rabbit: 4800 mg/kg |
| 税関コード | 29221980 |
| 危険文句（R） | 34-37 |
| 化審法 | (2)-334 |
| 消防法 | 危-4-3-III |
用途
用途
有機合成原料。
使用
N-Butyldiethanolamine (H2bdea, N-n-butyldiethanolamine) has been used in the synthesis of the following complexes (Hdnba = 3,5-dinitrobenzoic acid, Hpta = p-toluic acid, H2tpa = terephthalic acid):new mononuclear [Cu(Hbdea)2]·2Hdnba , dinuclear [Cu2(μ-Hbdea)2(N3)2] and [Cu2(μ-Hbdea)2(pta)2]·2H2O1D polymeric [Cu2(μ-Hbdea)2(μ-tpa)]n·2nH2O copper(II) compoundstetranuclear 3d-4f single-molecule magnet (SMM) complexes
一般的な説明
N-Butyldiethanolamine (N-n-butyldiethanolamine) is a tertiary amine. It acts as an N-substituted diethanolamine ligand. It reacts with chromium(II) and lanthanide(III)/rare earth salts (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Y) in the presence of coligands to afford three series of isostructural 1:1 3d(Cr(III))/4f(Ln(III)) coordination cluster compounds.