2,2'-[(1,1-Dimethylethyl)imino]bisethanol

tert-Butyldiethanolamine

HCID 62430CAS 2160-93-2

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Grundinformationen

Standard-SMILES: CC(C)(C)N(CCO)CCO
InChIKey: XHJGXOOOMKCJPP-UHFFFAOYSA-N
Summenformel: C8H19NO2
Durchschnittliche Molmasse: 161,24 g/mol
Monoisotopische Masse: 161,14157885

Namen und Bezeichner

Bevorzugter Name: tert-Butyldiethanolamine
IUPAC: 2-[tert-butyl(2-hydroxyethyl)amino]ethanol
Lokaler Name: 2,2'-[(1,1-Dimethylethyl)imino]bisethanol
Englischer Name: N-tert-Butyldiethanolamine
Summenformel: C8H19NO2
Molmasse: 161.24

Namen und Synonyme

2160-93-2tert-ButyldiethanolamineVUZ7LWS39GDTXSID8029230Ethanol, 2,2'-((1,1-dimethylethyl)imino)bis-Ethanol, 2,2'-[(1,1-dimethylethyl)imino]bis-NSC-525736DTXCID209230RefChem:896553218-480-7N-tert-Butyldiethanolamine2,2'-(tert-Butylimino)diethanol

Weitere Namen anzeigen

TBDEATIMTEC-BB SBB007657N-tert-ButyliminodiethanolTertiary Butyl Diethanol AmineN-tert-Butyldiethanolamine >2,2'-(TERT-BUTYLIMINO)DIETHANOL

2,2'-(Tert-butylazanediyl)diethanol2-[tert-butyl(2-hydroxyethyl)amino]ethanolN-t-Butyldiethanolamine2,2-(tert-Butylimino)diethanolEINECS 218-480-7MFCD00020584UNII-VUZ7LWS39GN-tert-Butyl-di(2-hydroxyethyl)amine

Datenbank-Bezeichner

CAS: 2160-93-2
PubChem CID: 62430
DTXSID: DTXSID8029230
ChEMBL: CHEMBL3184494
UNII: VUZ7LWS39G
EC Number: 218-480-7
Nikkaji: J208.114H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 43,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 11
Formalladung: 0
Komplexität: 92,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-45 °C(lit.)
Siedepunkt: 136 · 136-139 °C12 mm Hg(lit.)
Dichte: 0.983 g/mL · 0.983 g/mL at 25 °C(lit.)
Dampfdruck: 0.2 · 0.2-0.36Pa at 20-25℃
Brechungsindex: 20 · n20/D 1.4666(lit.)
Flammpunkt: 230 °F · >230 °F
Wasserlöslichkeit: Completely soluble in water
Aggregatzustand: Solid
pka: 14.42 · 14.42±0.10(Predicted)
Wichte: 0.983 · 0.983
Farbe: 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 Datenbank: 2160 · 2160-93-2(CAS DataBase Reference)
EPA chemische Informationen: tert-Butyldiethanolamine (2160-93-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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

Hazard Classes and CategoriesSkin Corr. 1C (37.9%)

Sicherheitsdaten

F: 3
wgk: 2
tsca: TSCA listed
ridadr: UN 3259 8/PG 3
hs_code: 2922.19.9690
RTECS-Nr.: KK7178750
risk_code: 36/38-34
hazard_code: Xi,C
safety_code: 26-36-45-36/37/39
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationEthanol, 2,2'-[(1,1-dimethylethyl)imino]bis-: ACTIVE

Anwendungen · 1 Eintrag

BeschreibungN-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.