1,2PROPANEDIOL,2-ACETATE

Base Information

• Chemical Name: 1,2PROPANEDIOL,2-ACETATE
• CAS No.: 6214-01-3
• Molecular Formula: C5H10 O3
• Molecular Weight: 118.133
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID00863713
• Nikkaji Number: J106.466E
• Mol file: 6214-01-3.mol

Synonyms:1-Hydroxy-2-propylacetate; 1-Hydroxyisopropyl acetate; 2-Acetoxy-1-hydroxypropane;2-Acetoxy-1-propanol; 2-Acetoxypropanol; 2-Hydroxy-1-methylethyl acetate;2-O-Acetylpropylene glycol

Chemical Property of 1,2PROPANEDIOL,2-ACETATE

Chemical Property:

• Vapor Pressure: 0.142mmHg at 25°C
• Boiling Point: 191°C at 760 mmHg
• PKA: 14.28±0.10(Predicted)
• Flash Point: 77.5°C
• PSA: 46.53000
• Density: 1.05g/cm³
• LogP: -0.06970
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 118.062994177
• Heavy Atom Count: 8
• Complexity: 79.7

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)C

Technology Process of 1,2PROPANEDIOL,2-ACETATE

There total 6 articles about 1,2PROPANEDIOL,2-ACETATE 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: 37.0%

propylene glycol (57-55-6,63625-56-9) + carbon dioxide (124-38-9,18923-20-1) + acetonitrile (75-05-8,26809-02-9) → acetamide (60-35-5) + 1,2-propylene cyclic carbonate (108-32-7) + propane-1,2-diol 2-monoacetate (6214-01-3) + 1,2-diacetoxypropane (623-84-7,134236-23-0) + 1-(1-Hydroxy-ethoxy)-propan-2-ol

Guidance literature:

With [Zn(methylenebis-3,5-dimethylpyrazole)₂(CF₃SO₃)]⁺(CF₃SO₃)^-; at 135 ℃; for 16h; under 3750.38 - 30003 Torr; Reagent/catalyst; Pressure; Catalytic behavior; Autoclave;

DOI:10.1039/c6cy00134c

Reference yield:

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + acetic acid (64-19-7,77671-22-8) → Isopropenyl acetate (108-22-5) + Allyl acetate (591-87-7) + 2-hydroxypropyl acetate (627-69-0,82944-63-6) + 6-hydroxy-3-oxa-2-hexanone (36678-05-4) + propane-1,2-diol 2-monoacetate (6214-01-3) + (E)-1-propen-1-yl acetate (3249-50-1)

Guidance literature:

With bis(acetonitrile)chloronitropalladium(II); at 25 ℃; for 2h; Product distribution; various catalysts, times, O₂ atmosphere with 18O containing complex; further products;

DOI:10.1021/ja00298a024

Reference yield:

propylene glycol (57-55-6,63625-56-9) + acetic anhydride (108-24-7) → 2-hydroxypropyl acetate (627-69-0,82944-63-6) + propane-1,2-diol 2-monoacetate (6214-01-3)

Guidance literature:

With tetrabutylammonium acetate; In acetonitrile; at 40 ℃; regioselective reaction;

DOI:10.1021/jo402036u

upstream raw materials:

2,4-dimethyl-1,3-dioxolane

propene

acetic acid

propylene glycol

Downstream raw materials:

propylene glycol

acetic acid

trimethyleneglycol

Refernces

• 1、 -. "COMPOUNDS AND COMPOSITIONS FOR OCULAR DELIVERY". Page/Page column 108; 211. . Retrieved 2020/05/12.
• 2、 Zhou, Yixuan,Rahm, Martin,Wu, Bin,Zhang, Xiaoling,Ren, Bo,Dong, Hai. "H-bonding activation in highly regioselective acetylation of diols". . p. 11618 - 11622. Retrieved 2013/12/04.