3-Acetyl-1-propanol

Base Information

• Chemical Name: 3-Acetyl-1-propanol
• CAS No.: 1071-73-4
• Molecular Formula: C5H10O2
• Molecular Weight: 102.133
• Hs Code.: 29144000
• European Community (EC) Number: 213-994-8
• NSC Number: 33940,19158
• DSSTox Substance ID: DTXSID30147917
• Nikkaji Number: J35.474K
• Wikidata: Q9357475
• Mol file: 1071-73-4.mol

Synonyms:acetopropyl alcohol

Chemical Property of 3-Acetyl-1-propanol

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.065mmHg at 25°C
• Melting Point: 2.5°C (estimate)
• Refractive Index: n20/D 1.437(lit.)
• Boiling Point: 204 °C at 760 mmHg
• PKA: 14.89±0.10(Predicted)
• Flash Point: 93 °C
• PSA: 37.30000
• Density: 1.007 g/mL at 25 °C(lit.)
• LogP: 0.34790
• Storage Temp.: 2-8°C
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 102.068079557
• Heavy Atom Count: 7
• Complexity: 59.1

Purity/Quality:

99% ^*data from raw suppliers

3-Acetopropanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Other Solvents
• Canonical SMILES: CC(=O)CCCO
• Uses: 3-Acetopropanol is a substrate for alcohol dehydrogenase and is an intermediate in the synthesis of Didesethyl Chloroquine (D440960), a metabolite of Chloroquine.

Technology Process of 3-Acetyl-1-propanol

There total 100 articles about 3-Acetyl-1-propanol 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: 100.0%

pent-1-yn-5-ol (5390-04-5) → 5-Hydroxy-2-pentanone (1071-73-4)

Guidance literature:

With C₂₀H₄₄Cl₄N₈O₄P₄Pd₂S₂; water; at 30 ℃; for 9h; Reagent/catalyst;

DOI:10.1021/acscatal.7b02183

Reference yield: 72.0%

furfural (98-01-1) → 5-Hydroxy-2-pentanone (1071-73-4)

Guidance literature:

With hydrogen; In water; at 80 ℃; for 20.4167h; under 1500.15 Torr; Pressure; Temperature; Reagent/catalyst; Autoclave;

Reference yield: 57.0%

furfural (98-01-1) → Tetrahydrofurfuryl alcohol (97-99-4) + 1,4-Pentanediol (626-95-9) + 5-Hydroxy-2-pentanone (1071-73-4)

Guidance literature:

With hydrogen; toluene-4-sulfonic acid; In water; at 140 ℃; for 4h; under 11251.1 Torr; Autoclave;

DOI:10.1007/s10562-020-03520-5

upstream raw materials:

oxirane

sodium ethyl acetylacetate enolate

2-methyltetrahydrofuran

Tetrahydrofurfuryl chloride

Downstream raw materials:

1,2-dimethylpyrrolidine

2,2-dimethyltetrahydrofuran

N-(4-methylphenyl)-2-methyltetrahydropyrrole

2-methyl-1-(o-tolyl)pyrrolidine