Piperonyl isobutyrate

Base Information

• Chemical Name: Piperonyl isobutyrate
• CAS No.: 5461-08-5
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.241
• Hs Code.: 2932999099
• European Community (EC) Number: 226-745-3
• NSC Number: 23947
• UNII: Y8HBR1ACYA
• DSSTox Substance ID: DTXSID8063917
• Nikkaji Number: J208.651D
• Wikidata: Q27294377
• Metabolomics Workbench ID: 47622
• Mol file: 5461-08-5.mol

Synonyms:1,3-benzodioxole-5-methanol isobutyrate;piperonyl isobutyrate

Chemical Property of Piperonyl isobutyrate

Chemical Property:

• Vapor Pressure: 6.21E-06mmHg at 25°C
• Refractive Index: n20/D 1.511(lit.)
• Boiling Point: 378.6°Cat760mmHg
• Flash Point: 129.3°C
• PSA: 44.76000
• Density: 1.189g/cm³
• LogP: 2.11450
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

98%,99%, ^*data from raw suppliers

Piperonyl Isobutyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Uses -> Food Additives
• Canonical SMILES: CC(C)C(=O)OCC1=CC2=C(C=C1)OCO2
• Uses: Piperonyl Isobutyrate is a synthetic flavoring agent that is a mod- erately stable, colorless to light yellow liquid of fruity odor. it should be stored in glass or resin-lined containers. it is used in flavors for cherry, berry, and peach aroma with applications in beverages, candy, and baked goods at 1–4 ppm.

Technology Process of Piperonyl isobutyrate

There total 4 articles about Piperonyl isobutyrate 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:

piperonol (495-76-1) + isobutyryl chloride (79-30-1) → 3,4-methylenedioxybenzyl isobutanoate (5461-08-5)

Guidance literature:

DOI:10.1021/jo01085a011

Reference yield:

2-(3-Nitro-benzyliden)-buttersaeure (5253-02-1) → 2-[(3-aminophenyl)methylene]butyric acid (59150-78-6)

Guidance literature:

With hydrogen; nickel; In methanol;

Reference yield:

3-nitro-benzaldehyde (99-61-6) → 2-[(3-aminophenyl)methylene]butyric acid (59150-78-6)

Guidance literature:

Multi-step reaction with 2 steps

1: (nPrCO)2O

2: H₂ / Raney-Ni / methanol

With butanoic acid anhydride; hydrogen; nickel; In methanol;

upstream raw materials:

piperonol

isobutyryl chloride

2-(3-Nitro-benzyliden)-buttersaeure

3-nitro-benzaldehyde

Refernces