Einecs 212-697-0

Base Information

• Chemical Name: Einecs 212-697-0
• CAS No.: 848-07-7
• Molecular Formula: C20H22 O2
• Molecular Weight: 294.393
• European Community (EC) Number: 212-697-0
• DSSTox Substance ID: DTXSID001182300
• Mol file: 848-07-7.mol

Synonyms:EINECS 212-697-0;848-07-7;(1)-13-Ethyl-3-methoxygona-1,3,5(10),8,14-pentaen-17-one;(+-)-13-ethyl-3-methoxygona-1,3,5(10),8,14-pentaen-17-one;DTXSID001182300;Gona-1,3,5(10),8,14-pentaen-17-one, 13-ethyl-3-methoxy-, (+/-)-

Chemical Property of Einecs 212-697-0

Chemical Property:

• Vapor Pressure: 2.41E-09mmHg at 25°C
• Boiling Point: 479.2°C at 760 mmHg
• Flash Point: 213.8°C
• Density: 1.16g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 294.161979940
• Heavy Atom Count: 22
• Complexity: 556

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC12CCC3=C(C1=CCC2=O)CCC4=C3C=CC(=C4)OC

Technology Process of Einecs 212-697-0

There total 10 articles about Einecs 212-697-0 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:

7-methoxy-4-vinyl-1,2-dihydronaphthalene (2811-50-9) → (+/-)-13-ethyl-3-methoxygona-1,3,5(10),8,14-pentaen-17-one (848-07-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / TiCl₂(OiPr)2 / CH₂Cl₂ / 2 h / -30 °C

2: 1) 2,6-lutidine, (CF₃SO₂)2O, 2) n-Bu₃SnH, Pd(PPh₃)4, LiCl / 1) CH₂Cl₂, 0 deg C to 4 deg C, 1 h, 2) THF, 40 - 45 deg C, 1.5 h

3: 1) HMDS, n-BuLi, 2) AcOH / 1) THF/HMPT, -80 deg C, 1 h, 2) -80 deg C

With 2,6-dimethylpyridine; tetrakis(triphenylphosphine) palladium⁽⁰⁾; n-butyllithium; titanium(IV) dichlorodiisopropylate; trifluoromethylsulfonic anhydride; tri-n-butyl-tin hydride; acetic acid; 1,1,1,3,3,3-hexamethyl-disilazane; lithium chloride; In dichloromethane;

DOI:10.1016/S0040-4039(00)92517-6

Reference yield:

2-ethylcyclopent-2-en-1-one (2931-10-4) → (+/-)-13-ethyl-3-methoxygona-1,3,5(10),8,14-pentaen-17-one (848-07-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 90 percent / TiCl₄ / CH₂Cl₂ / -80 °C

2: 1) LDA / THF, -80 deg C

3: Pd(OAc)2 / acetonitrile / Ambient temperature

4: 1) BuLi, HMDS 2) AcOH / 1) THF, HMPT 2) -80 deg C

With palladium diacetate; n-butyllithium; acetic acid; 1,1,1,3,3,3-hexamethyl-disilazane; lithium diisopropyl amide; titanium tetrachloride; In dichloromethane; acetonitrile;

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

Reference yield:

3-ethylcyclopent-3-ene-1,2-dione (143101-83-1) → (+/-)-13-ethyl-3-methoxygona-1,3,5(10),8,14-pentaen-17-one (848-07-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / TiCl₂(OiPr)2 / CH₂Cl₂ / 2 h / -30 °C

2: 1) 2,6-lutidine, (CF₃SO₂)2O, 2) n-Bu₃SnH, Pd(PPh₃)4, LiCl / 1) CH₂Cl₂, 0 deg C to 4 deg C, 1 h, 2) THF, 40 - 45 deg C, 1.5 h

3: 1) HMDS, n-BuLi, 2) AcOH / 1) THF/HMPT, -80 deg C, 1 h, 2) -80 deg C

With 2,6-dimethylpyridine; tetrakis(triphenylphosphine) palladium⁽⁰⁾; n-butyllithium; titanium(IV) dichlorodiisopropylate; trifluoromethylsulfonic anhydride; tri-n-butyl-tin hydride; acetic acid; 1,1,1,3,3,3-hexamethyl-disilazane; lithium chloride; In dichloromethane;

DOI:10.1016/S0040-4039(00)92517-6

upstream raw materials:

(+/-)-13-ethyl-3-methoxy-14β-gona-1,3,5(10),8,15-pentaen-17-one

2-[2-(3,4-dihydro-6-methoxy-1(2H)-naphthalenylidene)ethyl]-2-ethyl-1,3-cyclopentanedione

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

3-ethylcyclopent-3-ene-1,2-dione

Downstream raw materials:

(+/-)-13-ethyl-3-methoxy-8α-gona-1,3,5(10)-trien-17-one

dl-3-Methoxy-13β-ethyl-gona-1,3,5(10),8,14-pentaen-17β-ol

(+)-17β-hydroxy-13β-ethyl-3-methoxygona-1,3,5(10)-triene

dl-13-ethyl-3-methoxygona-1,3,5⁽¹⁰⁾-trien-17-one