Einecs 227-699-7

Base Information

• Chemical Name: Einecs 227-699-7
• CAS No.: 5941-92-4
• Molecular Formula: C₂₀H₂₄O₂
• Molecular Weight: 296.409
• European Community (EC) Number: 227-699-7
• DSSTox Substance ID: DTXSID401036331
• Nikkaji Number: J221.662K
• Wikidata: Q107832141
• Mol file: 5941-92-4.mol

Synonyms:EINECS 227-699-7;5941-92-4;(1)-13-Ethyl-3-methoxygona-1,3,5(10),8-tetraen-17-one;(+-)-13-ethyl-3-methoxygona-1,3,5(10),8-tetraen-17-one;SCHEMBL11687876;DTXSID401036331;13-Ethyl-3-methoxygona-1,3,5(10),8-tetraen-17-one;13beta-Ethyl-3-methoxygona-1,3,5(10),8-tetraen-17-one;(13S)-13-Ethyl-3-methoxygona-1,3,5(10),8-tetren-17-one

Chemical Property of Einecs 227-699-7

Chemical Property:

• Vapor Pressure: 2.65E-08mmHg at 25°C
• Boiling Point: 450.4°Cat760mmHg
• Flash Point: 194°C
• Density: 1.14g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 296.177630004
• Heavy Atom Count: 22
• Complexity: 506

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC12CCC3=C(C1CCC2=O)CCC4=C3C=CC(=C4)OC
• Isomeric SMILES: CC[C@]12CCC3=C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC

Technology Process of Einecs 227-699-7

There total 3 articles about Einecs 227-699-7 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: 90.0%

7-methoxy-4-vinyl-1,2-dihydronaphthalene (2811-50-9) + 2-ethylcyclopent-2-en-1-one (2931-10-4) → (+/-)-13-ethyl-3-methoxy-14β-gona-1,3,5(10),8-tetraen-17-one (5941-92-4,38393-52-1,135681-34-4)

Guidance literature:

titanium tetrachloride; In dichloromethane; at -80 ℃;

DOI:10.1016/S0040-4039(00)92705-9

Reference yield:

→ 13-Ethyl-3-methoxy-6,7,11,12,13,14,15,16-octahydro-cyclopenta[a]phenanthren-17-one (5941-92-4,38393-52-1,135681-34-4)

Guidance literature:

Aus dem 1,3,5(10),8,14-Pentaen durch Hydrierung;

DOI:10.1007/BF02171503

Reference yield:

→ 13β-Ethyl-3-methoxy-gona-1,3,5(10),8-tetraen-17-on (5941-92-4,38393-52-1,135681-34-4)

Guidance literature:

13β-Ethyl-3-methoxygona-1,3,5(10),8,14-pentaen-17-on (IV), H2/ Raney-Ni;

upstream raw materials:

7-methoxy-4-vinyl-1,2-dihydronaphthalene

2-ethylcyclopent-2-en-1-one

Downstream raw materials:

(+/-)-13-ethyl-3-methoxygona-1,3,5⁽¹⁰⁾,8,14-pentaen-17-one

Refernces

• 1、 Quinkert, Gerhard,Grosso, Michael del,Bucher, Astrid,Bats, Jan W.,Duerner, Gerd. "E. Dane's Route to Estrone Revisited". . p. 3357 - 3360. Retrieved 2007/10/02.
• 2、 SMITH,HUGHES,DOUGLAS,HARTLEY,MCLOUGHLIN,SIDDALL,WENDT,BUZBY Jr.,HERBST,LEDIG,MCMENAMIN,PATTISON,SUIDA,TOKOLICS,EDGREN,JANSEN,GADSBY,WATSON,PHILLIPS. "TOTALLY SYNTHETIC -13-ALKYL-3-HYDROXY AND". . p. 394 - 396. Retrieved 2007/10/12.