1-Hydroxyprop-2-yl benzoate

Base Information

• Chemical Name: 1-Hydroxyprop-2-yl benzoate
• CAS No.: 51591-52-7
• Molecular Formula: C10H12 O3
• Molecular Weight: 180.203
• Hs Code.: 2916310090
• European Community (EC) Number: 257-304-3
• UNII: 129JXY47DE
• DSSTox Substance ID: DTXSID50965913
• Nikkaji Number: J294.857E
• Wikidata: Q27251395
• Mol file: 51591-52-7.mol

Synonyms:1-Hydroxyprop-2-yl benzoate;51591-52-7;1-hydroxypropan-2-yl benzoate;1-Methyl-2-hydroxyethyl benzoate;EINECS 257-304-3;2-(Benzoyloxy)-1-propanol;UNII-129JXY47DE;129JXY47DE;1,2-propanediol, 2-benzoate;2-benzoyloxypropanol;SCHEMBL525077;DTXSID50965913;1-HYDROXYISOPROPYL BENZOATE;1-HYDROXY-2-PROPYL BENZOATE;AKOS015891354;J294.857E;benzoic acid (2-hydroxy-1-methyl-ethyl) ester;Q27251395

Chemical Property of 1-Hydroxyprop-2-yl benzoate

Chemical Property:

• Vapor Pressure: 0.000701mmHg at 25°C
• Boiling Point: 295.2°C at 760 mmHg
• Flash Point: 125.1°C
• PSA: 46.53000
• Density: 1.138g/cm³
• LogP: 1.22420
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CO)OC(=O)C1=CC=CC=C1

Technology Process of 1-Hydroxyprop-2-yl benzoate

There total 21 articles about 1-Hydroxyprop-2-yl benzoate 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: 59.0%

1,2-propylene cyclic carbonate (108-32-7) + phenylmagnesium bromide (100-58-3) → benzophenone (119-61-9) + triphenylmethyl alcohol (76-84-6) + biphenyl (92-52-4,1594-86-1) + 1-hydroxyprop-2-yl benzoate (51591-52-7) + 2-hydroxypropyl benzoate (37086-84-3)

Guidance literature:

In tetrahydrofuran; 2-methyltetrahydrofuran; at 20 ℃; Green chemistry;

DOI:10.1002/cssc.202100262

Reference yield: 54.0%

4-methyl-2-phenyl-1,3-dioxolane (2568-25-4) → 2-oxopropyl benzoate (6656-60-6) + 1-hydroxyprop-2-yl benzoate (51591-52-7) + 2-hydroxypropyl benzoate (37086-84-3)

Guidance literature:

With tert.-butylhydroperoxide; potassium carbonate; 1-(tert-butylperoxy)-1,2-benziodoxol-3(1H)-one; In benzene; at 20 ℃; for 36h;

DOI:10.1021/ol016202x

Reference yield: 41.0%

4-methyl-2-phenyl-1,3-dioxolane (2568-25-4) → 1-hydroxyprop-2-yl benzoate (51591-52-7) + 2-hydroxypropyl benzoate (37086-84-3)

Guidance literature:

With palladium 10% on activated carbon; oxygen; In ethylene glycol; at 80 ℃; for 6h; chemoselective reaction;

DOI:10.1021/acs.orglett.6b02833

upstream raw materials:

4-methyl-2-phenyl-1,3-dioxolane

propylene glycol

diethyl benzoylphosphonate

N-benzoyloxybenzotriazole

Downstream raw materials:

2-(benzoyloxy)propanoic acid