1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one

Base Information

• Chemical Name: 1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one
• CAS No.: 68151-08-6
• Molecular Formula: C20H20O
• Molecular Weight: 276.378
• European Community (EC) Number: 268-853-3
• UNII: 5HKW82AUN3
• DSSTox Substance ID: DTXSID80218328
• Nikkaji Number: J334.112G
• Wikidata: Q83095185

Synonyms:68151-08-6;1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one;2,3,6,7,8,10,11,12-octahydro-1H-benzo[e]pyren-9-one;EINECS 268-853-3;1,2,3,6,7,8,11,12-Octahydrobenzo(e)pyren-9(10H)-one;1,3,6,7,8,10,11,12-Octahydrobenzo[e]pyren-9(2H)-one;Benzo[e]pyren-9(2H)-one, 1,3,6,7,8,10,11,12-octahydro-;5HKW82AUN3;SCHEMBL8928077;C20H20O;DTXSID80218328;AKOS015889003;FT-0724758;4-Chloro-pyridine-3-boronic acid pinacol ester;2,3,6,7,8,10,11,12-octahydrobenzo[e]pyren-9(1H)-one;1,3,6,7,8,10,11,12-Octahydro-2H-benzo[e]pyren-9-one;1,3,6,7,8,10,11,12-Octahydrobenzo[e]pyren-9(2H)-one #;1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one, 95%

Chemical Property of 1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one

Chemical Property:

• Vapor Pressure: 1.06E-10mmHg at 25°C
• Melting Point: 146-148oC(lit.)
• Refractive Index: 1.4880 (estimate)
• Boiling Point: 514.6°Cat760mmHg
• Flash Point: 230.1°C
• PSA: 17.07000
• Density: 1.227g/cm³
• LogP: 4.33620
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 276.151415257
• Heavy Atom Count: 21
• Complexity: 441

Purity/Quality:

98%min ^*data from raw suppliers

1,2,3,6,7,8,11,12-OCTAHYDROBENZO EPYREN 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C3C(=C4CCCC(=O)C4=C5C3=C(CCC5)C=C2)C1

Technology Process of 1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one

There total 3 articles about 1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one 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:

4-(1,2,3,6,7,8-hexahydro-pyren-4-yl)-4-oxo-butyric acid (68151-07-5) → 9-Oxo-1,2,3,6,7,8,9,10,11,12-decahydrobenzopyrene (68151-08-6)

Guidance literature:

Multi-step reaction with 2 steps

1: N₂H₄, KOH / bis-(2-hydroxy-ethyl) ether / Heating

2: liq. HF

With potassium hydroxide; hydrogen fluoride; hydrazine; In diethylene glycol;

DOI:10.1021/jo01315a019

Reference yield:

→ 9-Oxo-1,2,3,6,7,8,9,10,11,12-decahydrobenzopyrene (68151-08-6)

Guidance literature:

With sulfuric acid; at 100 ℃;

Reference yield:

4-(1,2,3,6,7,8-hexahydro-pyren-4-yl)-butyric acid (66787-94-8) → 9-Oxo-1,2,3,6,7,8,9,10,11,12-decahydrobenzopyrene (68151-08-6)

Guidance literature:

With hydrogen fluoride;

DOI:10.1021/jo01315a019

upstream raw materials:

4-(1,2,3,6,7,8-hexahydro-pyren-4-yl)-butyric acid

4-(1,2,3,6,7,8-hexahydro-pyren-4-yl)-4-oxo-butyric acid

Downstream raw materials:

benzo[e]pyrene

1,2,3,6,7,8,9,10,11,12-decahydrobenzopyrene

4-acetylbenzopyrene

4-acetyl-1,2,3,6,7,8,9,10,11,12-decahydrobenzopyrene

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