부틸말론산디에틸에스테르
N-부틸다이에탄올아민 · N-부틸디에탄올아민 · N-뷰틸다이에탄올아민 · 부틸말론산디에틸에스테르 · 부틸아미노(노르말)2,2'-디에탄올 · 부틸다이에탄올아민 · BIDE · BDEA
식별자 및 물리적 특성
| CAS No. | 102-79-4 |
|---|---|
| 분자식 | C8H19NO2 |
| 평균 분자량 | 161.24 g/mol |
| 단동위원소 질량 | 161.14157885 g/mol |
| SMILES | CCCCN(CCO)CCO |
| InChIKey | GVNHOISKXMSMPX-UHFFFAOYSA-N |
| PubChem CID | 7620 |
| ChEMBL | CHEMBL3181802 |
| EC No. | 203-055-0 |
| DTXSID | DTXSID1044354 |
| 현지명 | 부틸말론산디에틸에스테르 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 43.7 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 72.5 |
| 물질 분류 | 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] |
| 녹는점 | -70 °C (lit.) |
| 끓는 점 | 273-275 °C/741 mmHg (lit.) |
| 밀도 | 0.986 g/mL at 25 °C (lit.) |
| 증기 밀도 | 5.5 (vs air) |
| 증기압 | 1 mm Hg ( 25 °C) |
| 굴절률 | n20/D 1.463(lit.) |
| 인화점 | 260 °F |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 14.41±0.10(Predicted) |
| 물리적 상태 | 가루 |
| 비중 | 0.970 (20/4℃) |
| 색상 | 적갈색부터 진한 갈색까지 |
| pH | 10.8-11.1 (100g/l, H2O, 20℃) |
| 폭발한계 | 1.1-6.5%(V) |
| 용해도 | 혼용 가능 |
| BRN | 1739642 |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| 화장품 원료 기능 | 버퍼링 |
| 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(분배 계수) | 0.58 at 25℃ |
| NIST | Ethanol, 2,2'-(butylimino)bis-(102-79-4) |
| EPA | Ethanol, 2,2'-(butylimino)bis- (102-79-4) |
화학적 성질
colourless to light yellow liquid
안전 및 규제
| GHS 분류 | 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] |
|---|---|
| 규제 정보 | 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 |
| 기타 안전 정보 | IMAP assessments - Ethanol, 2,2'-(butylimino)bis-: Environment tier I assessment |
| 유해성 요약 | 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 |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | KK0525000 |
| 독성 | LD50 orally in Rabbit: 4800 mg/kg |
| 관세 코드 | 29221980 |
| 위험 문구(R) | 34-37 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45 |
| 기존화학 물질 | KE-04314 |
| 자연 발화 온도 | 260 °C |
| 위험 등급 | Eye Dam. 1 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
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
일반 설명
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.