Einecs 239-095-0

Base Information

• Chemical Name: Einecs 239-095-0
• CAS No.: 15001-27-1
• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.241
• Hs Code.: 2914509090
• DSSTox Substance ID: DTXSID501286656
• Mol file: 15001-27-1.mol

Synonyms:EINECS 239-095-0;Veratral-acetone;NSC 96088;NSC 217305;NCIOpen2_006305;DTXSID501286656;FT-0614342

Chemical Property of Einecs 239-095-0

Chemical Property:

• Vapor Pressure: 5.37E-05mmHg at 25°C
• Melting Point: 85-87°C
• Boiling Point: 347.5°Cat760mmHg
• Flash Point: 155.2°C
• PSA: 35.53000
• Density: 1.073g/cm³
• LogP: 2.30600
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 235

Purity/Quality:

99% ^*data from raw suppliers

4-(3,4-DIMETHOXYPHENYL)-3-BUTEN-2-ONE Aldrich ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C=CC1=CC(=C(C=C1)OC)OC

Technology Process of Einecs 239-095-0

There total 26 articles about Einecs 239-095-0 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: 98.0%

3,4-dimethoxy-benzaldehyde (120-14-9) + acetone (67-64-1) → O-methyldehydrozingerone (15001-27-1,60234-90-4)

Guidance literature:

With (3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid sodium salt; sodium hydroxide; at 20 ℃; for 3h;

DOI:10.1016/j.ica.2010.08.045

Reference yield: 97.0%

4-(3,4-dimethoxy-phenyl)-butan-2-one (6302-60-9) → O-methyldehydrozingerone (15001-27-1,60234-90-4)

Guidance literature:

With oxygen; palladium diacetate; trifluoroacetic acid; In dimethyl sulfoxide; at 80 ℃; for 6h; Sealed tube;

DOI:10.1002/adsc.201801058

Reference yield: 92.0%

(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-ene-2-one (1080-12-2,22214-42-2) + methyl iodide (74-88-4) → O-methyldehydrozingerone (15001-27-1,60234-90-4)

Guidance literature:

With potassium carbonate; In acetone; for 12h; Inert atmosphere; Reflux;

DOI:10.1007/s00726-013-1503-3

upstream raw materials:

3,4-dimethoxy-benzaldehyde

acetone

Dehydrozingerone

dimethyl sulfate

Downstream raw materials:

5-(3,4-Dimethoxy-phenyl)-7-methyl-2-thioxo-1,2,3,5-tetrahydro-pyrano[2,3-d]pyrimidin-4-one

5-(3,4-Dimethoxy-phenyl)-7-methyl-2-thioxo-1,3-di-o-tolyl-1,2,3,5-tetrahydro-pyrano[2,3-d]pyrimidin-4-one

3-(3,4-dimethoxyphenyl)-1-tetralone

3,4-dimethoxycinnamic acid

Refernces

• 1、 Marjit Singh,Jali, Bigyan R.,Das, Babulal,Baruah, Jubaraj B.. "Synthesis, characterization, and reactivity of zinc carboxylate complexes of 2,3-pyridine dicarboxylic acid and (3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl) acetic acid". . p. 37 - 41. Retrieved 2011.
• 2、 He, Wenfei,Wang, Jingsong,Jin, Qiling,Zhang, Jiafeng,Liu, Yugang,Jin, Zewu,Wang, Hua,Hu, Linya,Zhu, Lu,Shen, Mengya,Huang, Lili,Huang, Shengwei,Li, Wulan,Zhuge, Qichuan,Wu, Jianzhang. "Design, green synthesis, antioxidant activity screening, and evaluation of protective effect on cerebral ischemia reperfusion injury of novel monoenone monocarbonyl curcumin analogs". . . Retrieved 2021/07/06.
• 3、 Deng, Lijuan,Hao, Jianxiu,He, Runxia,Li, Na,Liu, Quansheng,Wang, Xiaolu,Zhao, Hongye,Zhi, Keduan,Zhou, Huacong. "The construction of novel and efficient hafnium catalysts using naturally existing tannic acid for Meerwein-Ponndorf-Verley reduction". . p. 6944 - 6952. Retrieved 2020/03/03.