tert-Butyl hydrogen carbonate

Base Information

• Chemical Name: tert-Butyl hydrogen carbonate
• CAS No.: 51300-90-4
• Molecular Formula: C5H10 O3
• Molecular Weight: 118.133
• Hs Code.: 2920909090
• European Community (EC) Number: 257-120-3
• DSSTox Substance ID: DTXSID40199301
• Nikkaji Number: J261.685H
• Wikidata: Q27458493
• Mol file: 51300-90-4.mol

Synonyms:tert-Butyl hydrogen carbonate;51300-90-4;EINECS 257-120-3;t-butylbicarbonate;t-butyl bicarbonate;t-butoxycarboxylic acid;Kohlensaure-tert-butylester;SCHEMBL74329;carbonic acid tert-butyl ester;DTXSID40199301;XKXIQBVKMABYQJ-UHFFFAOYSA-N;EN300-19325355;Q27458493

Chemical Property of tert-Butyl hydrogen carbonate

Chemical Property:

• Vapor Pressure: 1.26mmHg at 25°C
• Boiling Point: 160.1°Cat760mmHg
• PKA: 4.17±0.41(Predicted)
• Flash Point: 60.1°C
• PSA: 46.53000
• Density: 1.053g/cm³
• LogP: 1.47950
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 118.062994177
• Heavy Atom Count: 8
• Complexity: 90.3

Purity/Quality:

98%Min ^*data from raw suppliers

Carbonic acid tert-butyl ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)O

Technology Process of tert-Butyl hydrogen carbonate

There total 2 articles about tert-Butyl hydrogen carbonate 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: 98.0%

(4R,5S)-4-Methyl-2-oxo-5-phenyl-oxazolidine-3-carboxylic acid tert-butyl ester (117037-12-4) → tert-butyl hydrogen carbonate (51300-90-4) + tert-butyl [(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]carbamate (117037-25-9)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 0 - 25 ℃; Yields of byproduct given;

DOI:10.1016/S0040-4039(00)61830-0

Reference yield:

tert-butyl alcohol (75-65-0) → tert-butyl hydrogen carbonate (51300-90-4)

Guidance literature:

upstream raw materials:

(4R,5S)-4-Methyl-2-oxo-5-phenyl-oxazolidine-3-carboxylic acid tert-butyl ester

tert-butyl alcohol

Refernces