3-Oxopropyl acetate

Base Information

• Chemical Name: 3-Oxopropyl acetate
• CAS No.: 18545-28-3
• Molecular Formula: C5H8O3
• Molecular Weight: 116.117
• Hs Code.: 2915390090
• European Community (EC) Number: 242-416-7
• DSSTox Substance ID: DTXSID90171778
• Nikkaji Number: J222.239F
• Wikidata: Q83041929
• Mol file: 18545-28-3.mol

Synonyms:3-Oxopropyl acetate;18545-28-3;EINECS 242-416-7;3-acetoxypropanal;acetic acid 3-oxo-propyl ester;SCHEMBL1882084;DTXSID90171778

Chemical Property of 3-Oxopropyl acetate

Chemical Property:

• Vapor Pressure: 1.86mmHg at 25°C
• Refractive Index: 1.4
• Boiling Point: 165.5 °C at 760 mmHg
• Flash Point: 59.2 °C
• PSA: 43.37000
• Density: 1.037 g/cm³
• LogP: 0.13850
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 116.047344113
• Heavy Atom Count: 8
• Complexity: 87.7

Purity/Quality:

99% ^*data from raw suppliers

3-OXOPROPYL ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCCC=O

Technology Process of 3-Oxopropyl acetate

There total 31 articles about 3-Oxopropyl 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: 96.1%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + vinyl acetate (108-05-4,9003-20-7) → 3-acetoxypropanal (18545-28-3)

Guidance literature:

With synthesis gas; dicarbonylacetylacetonato rhodium (I); C₄₄H₃₃ClN₂P₂; In 5,5-dimethyl-1,3-cyclohexadiene; at 200 ℃; for 2h; under 15001.5 Torr; Autoclave; Inert atmosphere;

Reference yield: 80.0%

6-hydroxy-3-oxa-2-hexanone (36678-05-4) → 3-acetoxypropanal (18545-28-3)

Guidance literature:

With PPC on alumina; In hexane; for 3h; Ambient temperature;

Reference yield: 43.0%

acetic acid (64-19-7,77671-22-8) + acrolein (107-02-8,25068-14-8) → 3-acetoxypropanal (18545-28-3)

Guidance literature:

sodium acetate; for 16h; Ambient temperature;

upstream raw materials:

acetic acid

acrolein

methanol

Allyl acetate

Downstream raw materials:

(3Z,13Z)-3,13-octadecadien-1-yl acetate

(3E, 13Z)-3,13-octadecadien-1-yl acetate

trimethyleneglycol

2-hydroxypropanal

Refernces

• 1、 Watanabe et al.. "". . p. 2735. Retrieved 1979.
• 2、 Peng, Xingao,Wang, Zheng,Xia, Chungu,Ding, Kuiling. "Ferrocene-based bidentate phosphonite ligands for rhodium(I)-catalyzed enantioselective hydroformylation". . p. 4862 - 4864. Retrieved 2008.
• 3、 Nozaki,Itoi,Shibahara,Shirakawa,Ohta,Takaya,Hiyama. "Asymmetric hydroformylation of olefins in a highly cross-linked polymer matrix [19]". . p. 4051 - 4052. Retrieved 1998.
• 4、 -. "Phosphine ligand compound and preparation method thereof, catalyst composition and application thereof, and vinyl acetate hydroformylation method". Paragraph 0103-0120. . Retrieved 2020/07/13.
• 5、 -. "Phosphine ligand compound and preparation method thereof, catalyst composition and application thereof, and vinyl acetate hydroformylation method". Paragraph 0116-0117; 0132-0133; 0137. . Retrieved 2020/07/13.