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2,2'-Butyliminodiethanol
BIDE · BDEA · N-BUTYLDIETHANOLAMINE · TIMTEC-BBSBB00884 · Butyldiethanolamin · TIMTEC-BB SBB008846 · Butlydiethanolamine · 2,2'-(Butylimino)di
Identifikatoren & physikalische Daten
| CAS No. | 102-79-4 |
|---|---|
| Summenformel | C8H19NO2 |
| Durchschnittliche Molmasse | 161,24 g/mol |
| Monoisotopische Masse | 161,14157885 g/mol |
| SMILES | CCCCN(CCO)CCO |
| InChIKey | GVNHOISKXMSMPX-UHFFFAOYSA-N |
| PubChem CID | 7620 |
| ChEMBL | CHEMBL3181802 |
| EC No. | 203-055-0 |
| DTXSID | DTXSID1044354 |
| Lokaler Name | 2,2'-Butyliminodiethanol |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 72,5 |
| Stoffklassen | 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] |
| Schmelzpunkt | -70 °C (lit.) |
| Siedepunkt | 273-275 °C/741 mmHg (lit.) |
| Dichte | 0.986 g/mL at 25 °C (lit.) |
| Dampfdichte | 5.5 (vs air) |
| Dampfdruck | 1 mm Hg ( 25 °C) |
| Brechungsindex | n20/D 1.463(lit.) |
| Flammpunkt | 260 °F |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 14.41±0.10(Predicted) |
| Aggregatzustand | Powder |
| Wichte | 0.970 (20/4℃) |
| Farbe | Red-brown to dark brown |
| pH | 10.8-11.1 (100g/l, H2O, 20℃) |
| Explosionsgrenze | 1.1-6.5%(V) |
| Löslichkeit | miscible |
| BRN | 1739642 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | BUFFERING |
| 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 (Verteilungskoeffizient) | 0.58 at 25℃ |
| CAS Datenbank | 102-79-4(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanol, 2,2'-(butylimino)bis-(102-79-4) |
| EPA chemische Informationen | Ethanol, 2,2'-(butylimino)bis- (102-79-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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] |
|---|---|
| Regulatorische Informationen | 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 |
| Weitere Sicherheitsinformationen | IMAP assessments - Ethanol, 2,2'-(butylimino)bis-: Environment tier I assessment |
| Gefahrenübersicht | 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 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29221980 |
| RTECS-Nr. | KK0525000 |
| R-Sätze (R) | 34-37 |
| Toxizität | LD50 orally in Rabbit: 4800 mg/kg |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Dam. 1 |
| Selbstentzündungstemperatur | 260 °C |
Anwendungen & Verwendung
Verwenden
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