1,2-Propanediol, 1-acetate

Base Information

• Chemical Name: 1,2-Propanediol, 1-acetate
• CAS No.: 627-69-0
• Deprecated CAS: 82944-63-6,25395-54-4
• Molecular Formula: C5H10O3
• Molecular Weight: 118.133
• Hs Code.: 2915390090
• European Community (EC) Number: 613-080-2
• NSC Number: 87502,35664
• UNII: 359T9N1SED
• DSSTox Substance ID: DTXSID90892234
• Nikkaji Number: J106.458D
• Mol file: 627-69-0.mol

Synonyms:2-hydroxypropyl acetate;627-69-0;1,2-Propanediol, 1-acetate;1,2-Propanediol-1-Acetate;Propylene glycol 1-acetate;Propylene glycol monoacetate;2-HYDROXYPROPYLACETATE;1,2-Propanediol, monoacetate;1-acetoxy-2-propanol;Acetic acid, 2-hydroxypropyl ester;EINECS 215-555-6;1-Acetoxy-2-hydroxypropane;359T9N1SED;NSC 35664;NSC-35664;1, 1-acetate;1-Acetoxy propylene glycol;UNII-359T9N1SED;SCHEMBL36039;Propane-1,2-diol,monoacetate;DTXSID90892234;NSC35664;NSC87502;MFCD00127735;NSC-87502;AKOS015915377;AB93374;SY272306;LS-125753;FT-0658078;F79778;EN300-2010180;A833982

Chemical Property of 1,2-Propanediol, 1-acetate

Chemical Property:

• Boiling Point: 191.006 °C at 760 mmHg
• PKA: 14.22±0.20(Predicted)
• Flash Point: 77.459 °C
• PSA: 60.36000
• Density: 1.051 g/cm³
• LogP: -1.10270
• Storage Temp.: Refrigerator, Under inert atmosphere
• Solubility.: Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
• XLogP3: -0.2
• 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

1,2-Propanediol-1-Acetate(>80%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(COC(=O)C)O
• Uses: 1,2-Propanediol-1-Acetate, is a building block used in various chemical synthesis.

Technology Process of 1,2-Propanediol, 1-acetate

There total 17 articles about 1,2-Propanediol, 1-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: 85.0%

propylene glycol (57-55-6,63625-56-9) + acetic anhydride (108-24-7) → 2-hydroxypropyl acetate (627-69-0,82944-63-6)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 40 ℃; regioselective reaction; Green chemistry;

DOI:10.1039/c8ob01464g

Reference yield: 76.0%

propylene glycol (57-55-6,63625-56-9) + acetic anhydride (108-24-7) → 2-hydroxypropyl acetate (627-69-0,82944-63-6) + 1,2-diacetoxypropane (623-84-7,134236-23-0)

Guidance literature:

yttria-stabilized zirconia; In acetonitrile; at 40 ℃; for 10h;

DOI:10.1055/s-2001-10778

Reference yield: 33.0%

Allyl acetate (591-87-7) → 2-hydroxypropyl acetate (627-69-0,82944-63-6)

Guidance literature:

With tetrachloromethane; copper(II) choride dihydrate; chromium(III) acetylacetonate; water; at 130 ℃; for 6h; Sealed tube;

DOI:10.1134/S1070428013100047

upstream raw materials:

potassium acetate

1-Chloro-2-propanol

acetic acid

methyloxirane

Downstream raw materials:

1,2-diacetoxypropane

acetic acid

5-methyl-oxazolidine-2,4-dione 2-[(1-phenyl-ethylidene)-hydrazone]

Refernces

• 1、 Ondari, Mark E.,Klosin, Jerzy,Kruper, William R.,Lysenko, Ivan,Thomas, Pulikkottil J.,Cheng, Kevin,Abboud, Khalil A.,Kruper, William J.. "Diol-Ritter Reaction: Regio- And Stereoselective Synthesis of Protected Vicinal Aminoalcohols and Mechanistic Aspects of Diol Monoester Disproportionation". . p. 2063 - 2074. Retrieved 2021/10/20.
• 2、 Ren, Bo,Zhang, Mengyao,Xu, Shijie,Gan, Lu,Zhang, Li,Tang, Lin. "DBN-Catalyzed Regioselective Acylation of Carbohydrates and Diols in Ethyl Acetate". supporting information. p. 4757 - 4762. Retrieved 2019/07/31.