CID 61008

Base Information

• Chemical Name: CID 61008
• CAS No.: 104-27-8
• Molecular Formula: C12H14O2
• Molecular Weight: 190.242
• Hs Code.: 2914509090
• DSSTox Substance ID: DTXSID4047412
• Wikidata: Q72517862
• ChEMBL ID: CHEMBL3189032
• Mol file: 104-27-8.mol

Synonyms:DTXSID4047412;CHEMBL3189032;NCGC00248213-01;FT-0605863

Chemical Property of CID 61008

Chemical Property:

• Appearance/Colour: light yellow crystal
• Vapor Pressure: 0.000139mmHg at 25°C
• Melting Point: 61 °C
• Refractive Index: 1.542
• Boiling Point: 333.2 °C at 760 mmHg
• Flash Point: 151.5 °C
• PSA: 26.30000
• Density: 1.03 g/cm³
• LogP: 2.68750
• Storage Temp.: Amber Vial, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 200

Purity/Quality:

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

α-Methylanisalacetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)C=CC1=CC=C(C=C1)OC
• Description: 1 -(p-Methoxypheny 1)-1 -penten-3-one has an odor similar to butter, sweet and lasting. It has a sweet, fruity taste at low levels and a slightly burning taste at higher levels. Prepared by saturation at room temperature of a mixture of anisaldehyde and methyl ethyl ketone with HCL, or by treating α-methyl-α-(4-hydroxy)benzylidene acetone with methyl iodide in alkaline solution.
• Uses: Flavoring. α-Methylanisalacetone is used in skin sensitization measuring method.

Technology Process of CID 61008

There total 6 articles about CID 61008 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: 80.0%

(E)-1-(4-Methoxy-phenyl)-pent-1-en-3-ol (130489-98-4) → 1-(4-methoxy-phenyl)-pent-1-en-3-one (104-27-8)

Guidance literature:

With p-benzoquinone; In diethylene glycol dimethyl ether; at 120 ℃; for 24h;

DOI:10.1016/S0040-4039(00)97659-7

Reference yield: 51.0%

4-penten-3-one (1629-58-9) + 4-methylphenyl 4’-methoxyphenyl telluride (65365-76-6) → 1-(4-methylphenyl)-1-penten-3-one (69849-80-5) + 1-(4-methoxy-phenyl)-pent-1-en-3-one (104-27-8)

Guidance literature:

With silver(I) acetate; triethylamine; palladium dichloride; In methanol; at 25 ℃; for 3h; stereoselective reaction;

DOI:10.1016/j.tetlet.2009.07.092

Reference yield:

4-penten-3-one (1629-58-9) + 4-chloromethoxybenzene (623-12-1) → 1-(4-methoxy-phenyl)-pent-1-en-3-one (104-27-8)

Guidance literature:

With C₃₄H₂₇Cl₂NO₃P₂Pd; potassium carbonate; In water; N,N-dimethyl-formamide; for 6h; Reflux;

DOI:10.1016/j.jorganchem.2019.03.002

upstream raw materials:

4-methoxy-benzaldehyde

butanone

(E)-1-(4-Methoxy-phenyl)-pent-1-en-3-ol

4-penten-3-one

Downstream raw materials:

1-(4-methoxyphenyl)-3-oxo-pentane

3-(4-Methoxy-phenyl)-1-(2-vinyl-phenyl)-propan-1-one

2-(4-Methoxy-benzyl)-3-methyl-indan-1-one

1-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-en-2-yl]propan-1-one

Refernces

• 1、 Morad, Moataz,Nowicka, Ewa,Douthwaite, Mark,Iqbal, Sarwat,Miedziak, Peter,Edwards, Jennifer K.,Brett, Gemma L.,He, Qian,Morgan, David,Alshammari, Hamed,Bethell, Donald,Knight, David W.,Sankar, Meenakshisundaram,Hutchings, Graham J.. "Multifunctional supported bimetallic catalysts for a cascade reaction with hydrogen auto transfer: Synthesis of 4-phenylbutan-2-ones from 4-methoxybenzyl alcohols". . p. 1928 - 1936. Retrieved 2017/07/15.
• 2、 Kulkarni,Mathew. "1,4-benzoquinone: A new selective reagent for oxidation of alcohols". . p. 4497 - 4500. Retrieved 2007/10/02.