Tert-butyl 2-hydroxy-3-phenylpropanoate

Base Information

• Chemical Name: Tert-butyl 2-hydroxy-3-phenylpropanoate
• CAS No.: 111505-52-3
• Molecular Formula: C13H18 O3
• Molecular Weight: 222.284
• DSSTox Substance ID: DTXSID80456223
• Nikkaji Number: J586.863G
• Mol file: 111505-52-3.mol

Synonyms:tert-butyl 2-hydroxy-3-phenylpropanoate;TERT-BUTYL (R)-2-HYDROXY-3-PHENYLPROPIONATE;2-hydroxy-3-phenyl-propionic acid tert-butyl ester;93568-05-9;Benzenepropanoic acid,alpha-hydroxy-, 1,1-dimethylethyl ester, (S)-;SCHEMBL487423;DTXSID80456223;tertiary butyl hydroxyhydrocinnamate;alpha-Hydroxybenzenepropanoic acid tert-butyl ester

Chemical Property of Tert-butyl 2-hydroxy-3-phenylpropanoate

Chemical Property:

• Vapor Pressure: 0.000133mmHg at 25°C
• Boiling Point: 320.3°C at 760 mmHg
• PKA: 13.00±0.20(Predicted)
• Flash Point: 128.2°C
• PSA: 46.53000
• Density: 1.077g/cm³
• LogP: 1.93170
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 224

Purity/Quality:

98%min ^*data from raw suppliers

TERT-BUTYL(R)-2-HYDROXY-3-PHENYLPROPIONATE 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C(CC1=CC=CC=C1)O

Technology Process of Tert-butyl 2-hydroxy-3-phenylpropanoate

There total 11 articles about Tert-butyl 2-hydroxy-3-phenylpropanoate 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: 93.0%

4-Nitro-benzoic acid (R)-1-tert-butoxycarbonyl-2-phenyl-ethyl ester (111505-49-8) → D-α-hydroxyhydrocinnamic acid t-butyl ester (111505-52-3)

Guidance literature:

With sodium hydroxide; In water; NH₂NH₂*H₂O, pH= 10;

DOI:10.1016/S0040-4039(00)95997-5

Reference yield: 58.0%

(R)-3-phenyllactic acid chloride + tert-butyl alcohol (75-65-0) → D-α-hydroxyhydrocinnamic acid t-butyl ester (111505-52-3)

Guidance literature:

(R)-3-phenyllactic acid chloride; tert-butyl alcohol; With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃; for 12h;

With potassium carbonate; In methanol; at 20 ℃; for 12h;

DOI:10.1021/bi101071r

Reference yield:

C18H21NO4 → D-α-hydroxyhydrocinnamic acid t-butyl ester (111505-52-3)

Guidance literature:

With methanol; sodium hydroxide; water; In tetrahydrofuran; at 0 ℃;

DOI:10.1055/s-0029-1217321

upstream raw materials:

4-Nitro-benzoic acid (R)-1-tert-butoxycarbonyl-2-phenyl-ethyl ester

(S)-tert-butyl 2-chloropropanoate

tert-butyl alcohol

(R)-N-(benzyloxycarbonyl)-O-(2-hydroxy-3-phenylpropanoyl)hydroxylamine

Downstream raw materials:

D-phenyllactic acid

benzyloxycarbonyl L-valyl D-α-hydroxyhydrocinnamic acid t-butyl ester

C₁₄H₁₇F₃O₅S

1-(R)-(tert-butoxycarbonyl)-2-phenylethyl chloroformate

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