Dihydrosafrole

Base Information

• Chemical Name: Dihydrosafrole
• CAS No.: 94-58-6
• Molecular Formula: C10H12 O2
• Molecular Weight: 164.204
• Hs Code.: 29329990
• European Community (EC) Number: 202-344-9
• NSC Number: 33707,27867
• UN Number: 3082
• UNII: 2ML63PLH7G
• DSSTox Substance ID: DTXSID7020475
• Nikkaji Number: J15.552G
• Wikidata: Q27155872
• Mol file: 94-58-6.mol

Synonyms:1,3-benzodioxole, 5-propyl-;dihydrosafrole

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Chemical Property of Dihydrosafrole

Chemical Property:

• Vapor Pressure: 0.0868mmHg at 25°C
• Refractive Index: 1.5320 (estimate)
• Boiling Point: 233.1 °C at 760 mmHg
• Flash Point: 99.3 °C
• PSA: 18.46000
• Density: 1.095 g/cm³
• LogP: 2.36780
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 147
• Transport DOT Label: Class 9

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Biological Agents -> Plant Toxins
• Canonical SMILES: CCCC1=CC2=C(C=C1)OCO2
• Uses: Safrole derivative. Carcinogenic.

Technology Process of Dihydrosafrole

There total 24 articles about Dihydrosafrole 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: 99.0%

isosafrole (4043-71-4) → dihydrosafrole (94-58-6)

Guidance literature:

With hydrogenchloride; palladium 10% on activated carbon; zinc; In water; at 20 ℃;

DOI:10.1021/jo500801t

Reference yield: 96.0%

1-allyl-3,4-methylenedioxybenzene (94-59-7) → dihydrosafrole (94-58-6)

Guidance literature:

With sodium tetrahydroborate; ruthenium trichloride; In tetrahydrofuran; water; at 20 ℃; for 1h;

DOI:10.1016/j.tetlet.2007.10.017

Reference yield: 96.0%

isosafrole (120-58-1) → dihydrosafrole (94-58-6)

Guidance literature:

With 4,4'-di-tert-butylbiphenyl; lithium; isopropyl alcohol; nickel dichloride; In tetrahydrofuran; at 20 - 76 ℃; chemoselective reaction; Inert atmosphere;

DOI:10.1016/j.tet.2009.10.057

upstream raw materials:

1-allyl-3,4-methylenedioxybenzene

(E)-3,4-methylenedioxycinnamaldehyde

1-(1,3-benzodioxol-5-yl)-2-propanone

isosafrole

Downstream raw materials:

5-(chloromethyl)-6-propyl-1,3-benzodioxole

bis(2-propyl-4,5-methylenedioxyphenyl)methane

5-[4-(3-chloro-propyl)-benzyl]-6-propyl-benzo[1,3]dioxole

2-ethoxy-5-propyl-phenol

Refernces

• 1、 -. "AN EFFICIENT PROCESS FOR PREPARATION OF ACYL DERIVATIVES OF ALKYLENEDIOXYBENZENES". Paragraph 0086. . Retrieved 2021/08/20.
• 2、 Lundevall, Frida Johanne,Elumalai, Vijayaragavan,Drageset, Audun,Totland, Christian,Bj?rsvik, Hans-René. "A Co2B Mediated NaBH4 Reduction Protocol Applicable to a Selection of Functional Groups in Organic Synthesis". supporting information. p. 3416 - 3425. Retrieved 2018/07/29.