3-tert-Butoxypropionic acid

Base Information

• Chemical Name: 3-tert-Butoxypropionic acid
• CAS No.: 21150-73-2
• Molecular Formula: C7H14 O3
• Molecular Weight: 146.186
• Hs Code.: 2918990090
• European Community (EC) Number: 627-244-6
• DSSTox Substance ID: DTXSID90375431
• Wikidata: Q82163965
• Mol file: 21150-73-2.mol

Synonyms:21150-73-2;3-tert-Butoxypropionic acid;3-(tert-butoxy)propanoic acid;3-[(2-methylpropan-2-yl)oxy]propanoic Acid;3-(tert-Butoxy)propionic acid;3-tert-Butoxypropanoic acid;Propanoic acid, 3-(1,1-dimethylethoxy)-;3-(tert-butoxy)propanoicacid;3-tert-butoxy-propionic acid;SCHEMBL242553;DTXSID90375431;KXZYUJNAHMNZBA-UHFFFAOYSA-N;WAA15073;MFCD03426042;AKOS005202766;Propanoicacid,3-(1,1-dimethylethoxy)-;BS-42249;3-[(1,1-dimethylethyl)oxy]propanoic acid;CS-0449701;FT-0638100;3-(tert-Butoxy)propionic acid, >=98.0% (T);A815171

Chemical Property of 3-tert-Butoxypropionic acid

Chemical Property:

• Vapor Pressure: 0.0467mmHg at 25°C
• Melting Point: 214-216oC
• Refractive Index: n20/D 1.424
• Boiling Point: 70-72/0.22mm
• Flash Point: 81.9°C
• PSA: 46.53000
• Density: 0.989 g/mL at 20 °C(lit.)
• LogP: 1.27620
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 146.094294304
• Heavy Atom Count: 10
• Complexity: 113

Purity/Quality:

97% ^*data from raw suppliers

3-(tert-Butoxy)propanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OCCC(=O)O
• Uses: 3-tert-Butoxypropionic Acid can be used as an anti-tumor agent. It can also be used for its antibacterial properties.

Technology Process of 3-tert-Butoxypropionic acid

There total 1 articles about 3-tert-Butoxypropionic acid 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:

potassium tert-butylate (865-47-4) + ethyl 3-chloropropanoate (623-71-2) → 3-tert-butoxypropanoic acid (21150-73-2)

Guidance literature:

Multistep reaction; (i), (ii) tBuOH;

DOI:10.1021/jo01068a653

Reference yield: 86.0%

4-(2-fluoro-4-methanesulfonyl-phenoxy)-5-methyl-6-(piperidin-4-yloxy)-pyrimidine + 3-tert-butoxypropanoic acid (21150-73-2) → 3-tert-butoxy-1-{4-[6-(2-fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidin-1-yl}-propan-1-one

Guidance literature:

With triethylamine; HATU; In DMF (N,N-dimethyl-formamide); at 20 ℃; for 2h;

Reference yield: 69.0%

3-tert-butoxypropanoic acid (21150-73-2) + Fmoc-1-Apc-OH → 4-([{(9H-fluoren-9-yl)methoxy}carbonyl]amino)-1-{3-(tertbutoxy)propanoyl}piperidine-4-carboxylic acid

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1021/acs.joc.7b01946

upstream raw materials:

potassium tert-butylate

ethyl 3-chloropropanoate

Downstream raw materials:

3-tert-Butoxy-propionsaeure-anilid

C₄₇H₅₃N₃O₈

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