3-Propylisochroman-1-one

Base Information

• Chemical Name: 3-Propylisochroman-1-one
• CAS No.: 68062-36-2
• Molecular Formula: C12H14O2
• Molecular Weight: 190.242
• DSSTox Substance ID: DTXSID40455777
• Nikkaji Number: J678.827K
• Mol file: 68062-36-2.mol

Synonyms:3-propylisochroman-1-one;68062-36-2;1H-2-Benzopyran-1-one, 3,4-dihydro-3-propyl-;DTXSID40455777

Chemical Property of 3-Propylisochroman-1-one

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 212

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1CC2=CC=CC=C2C(=O)O1

Technology Process of 3-Propylisochroman-1-one

There total 1 articles about 3-Propylisochroman-1-one 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: 57.0%

benzocyclobutenone (3469-06-5) + butyraldehyde (123-72-8) → 3,4-dihydro-3-propyl-1H-2-benzopyran-1-one (68062-36-2)

Guidance literature:

benzocyclobutenone; With lithium diisopropylphosphide; In tetrahydrofuran; at -78 ℃; for 3h;

butyraldehyde; In tetrahydrofuran; at -78 ℃; for 2h;

With hydrogenchloride; In tetrahydrofuran; at -78 - 20 ℃; Further stages.;

DOI:10.1002/ejoc.200300390

Reference yield:

3,4-dihydro-3-propyl-1H-2-benzopyran-1-one (68062-36-2) → (E)-2-pent-1-enylbenzyl alcohol (95330-38-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) potassium-t-butoxide / 1.) DMF, 90 deg C, 0.5 h, 2.) 3 h

2: 81 percent / lithium aluminium hydride / diethyl ether / 0.5 h / Ambient temperature

With lithium aluminium tetrahydride; potassium tert-butylate; In diethyl ether;

Reference yield:

3,4-dihydro-3-propyl-1H-2-benzopyran-1-one (68062-36-2) + dimethyl sulfate (77-78-1) → methyl (E)-2-(pent-1-en-1-yl)benzoate (95330-34-0)

Guidance literature:

With potassium tert-butylate; Yield given. Multistep reaction; 1.) DMF, 90 deg C, 0.5 h, 2.) 3 h;

upstream raw materials:

benzocyclobutenone

butyraldehyde

Downstream raw materials:

methyl (E)-2-(pent-1-en-1-yl)benzoate

(E)-2-pent-1-enylbenzyl alcohol