tert-Butyldiethanolamine

Base Information

• Chemical Name: tert-Butyldiethanolamine
• CAS No.: 2160-93-2
• Molecular Formula: C8H19NO2
• Molecular Weight: 161.244
• Hs Code.: 2922199090
• European Community (EC) Number: 218-480-7
• NSC Number: 525736
• UNII: VUZ7LWS39G
• DSSTox Substance ID: DTXSID8029230
• Nikkaji Number: J208.114H
• Wikidata: Q27292027
• ChEMBL ID: CHEMBL3184494
• Mol file: 2160-93-2.mol

Synonyms:t-butyldiethanolamine;tert-butyldiethanolamine

Chemical Property of tert-Butyldiethanolamine

Chemical Property:

• Vapor Pressure: 0.00128mmHg at 25°C
• Melting Point: 40-45 °C(lit.)
• Refractive Index: n20/D 1.4666(lit.)
• Boiling Point: 265.3 °C at 760 mmHg
• PKA: 14.42±0.10(Predicted)
• Flash Point: 118 °C
• PSA: 43.70000
• Density: 0.989g/cm³
• LogP: 0.07150
• Water Solubility.: Completely soluble in water
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 161.141578849
• Heavy Atom Count: 11
• Complexity: 92.8

Purity/Quality:

99.9% ^*data from raw suppliers

N-tert-Butyldiethanolamine >97.0%(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi; C
• Hazard Codes: Xi,C
• Statements: 36/38-34
• Safety Statements: 26-36-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)N(CCO)CCO

Technology Process of tert-Butyldiethanolamine

There total 4 articles about tert-Butyldiethanolamine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

N,N-bis<2-(6-t-butyl-1,3,6,2-dioxazaphosphocan-2-yloxy)ethyl>-t-butylamine (74406-74-9) → N-tert-butyldiethanolamine (2160-93-2) + 6-t-butyl-1,3,6,2-dioxazaphosphocane 2-oxide (92120-27-9)

Guidance literature:

With water; In benzene; for 2h; Heating;

Reference yield:

oxirane (75-21-8,99932-75-9) + tert-butylamine (75-64-9) → N-tert-butyldiethanolamine (2160-93-2)

Guidance literature:

With water;

DOI:10.1021/ja01597a048

Reference yield:

water (7732-18-5) + tert-butylamine (75-64-9) → N-tert-butyldiethanolamine (2160-93-2)

Guidance literature:

DOI:10.1021/ja01597a048

upstream raw materials:

oxirane

tert-butylamine

N,N-bis<2-(6-t-butyl-1,3,6,2-dioxazaphosphocan-2-yloxy)ethyl>-t-butylamine

water

Downstream raw materials:

N-tert-butyldiethanolamine phenylboronic ester

tert-butyl-bis-(2-chloro-ethyl)-amine

N-t-butyl-4-cyano-4-(m-methoxyphenyl)piperidine

2-phenyl-2-phenylimino-6-t-butyl-1,3,6,2-dioxazaphosphocane

Refernces