6-Obhepo

Base Information

• Chemical Name: 6-Obhepo
• CAS No.: 135643-39-9
• Molecular Formula: C₂₂H₂₀O₂
• Molecular Weight: 316.4
• DSSTox Substance ID: DTXSID30929098
• Nikkaji Number: J418.179D
• Mol file: 135643-39-9.mol

Synonyms:6-OBHEPO;6-oxabenz(3,4)-D-homoestra-1,3,5(10),8,14-pentaen-17-one

Chemical Property of 6-Obhepo

Chemical Property:

• Vapor Pressure: 6.55E-12mmHg at 25°C
• Boiling Point: 544.4°C at 760 mmHg
• Flash Point: 249.3°C
• PSA: 26.30000
• Density: 1.25g/cm³
• LogP: 5.07520
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 316.146329876
• Heavy Atom Count: 24
• Complexity: 628

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3=C(C1=CCCC2=O)COC4=C3C=CC5=CC=CC=C54

Technology Process of 6-Obhepo

There total 3 articles about 6-Obhepo 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: 35.0%

8,14-seco-6-oxabenz<3,4>-D-homoestra-1,3,5(10),9(11)-tetraene-14,17a-dione (135643-38-8) → 6-oxabenz<3,4>-D-homoestra-1,3,5(10),8,14-pentaen-17a-one (135643-39-9)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 10h; Ambient temperature;

DOI:10.1016/0039-128X(91)90071-3

Reference yield:

2-methylcyclohexane-1,3-dione (1193-55-1) → 6-oxabenz<3,4>-D-homoestra-1,3,5(10),8,14-pentaen-17a-one (135643-39-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 40 percent / 40percent methanolic Triton-B, tert-butanol / xylene / 6 h / Heating

2: 35 percent / p-toluenesulfonic acid / benzene / 10 h / Ambient temperature

With N-benzyl-trimethylammonium hydroxide; toluene-4-sulfonic acid; tert-butyl alcohol; In xylene; benzene;

DOI:10.1016/0039-128X(91)90071-3

Reference yield:

1-vinyl-1-hydroxy-4-oxa-1,2,3,4-tetrahydrophenanthrene (131077-38-8) → 6-oxabenz<3,4>-D-homoestra-1,3,5(10),8,14-pentaen-17a-one (135643-39-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 40 percent / 40percent methanolic Triton-B, tert-butanol / xylene / 6 h / Heating

2: 35 percent / p-toluenesulfonic acid / benzene / 10 h / Ambient temperature

With N-benzyl-trimethylammonium hydroxide; toluene-4-sulfonic acid; tert-butyl alcohol; In xylene; benzene;

DOI:10.1016/0039-128X(91)90071-3

upstream raw materials:

8,14-seco-6-oxabenz<3,4>-D-homoestra-1,3,5(10),9(11)-tetraene-14,17a-dione

2-methylcyclohexane-1,3-dione

1-vinyl-1-hydroxy-4-oxa-1,2,3,4-tetrahydrophenanthrene