1,3-Bishomocubanone

Base Information

• Chemical Name: 1,3-Bishomocubanone
• CAS No.: 15443-37-5
• Molecular Formula: C₁₀H₁₀O
• Molecular Weight: 146.189
• DSSTox Substance ID: DTXSID50934987
• Nikkaji Number: J101.414E
• Mol file: 15443-37-5.mol

Synonyms:15443-37-5;1,2,4-Metheno-3H-cyclobuta[cd]pentalen-3-one, octahydro-;15584-52-8;Octahydro-1,2,4-metheno-3H-cyclobuta [cd] pentalen-3-one;pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one;1,3-Bishomocubanone;Octahydro-1,2,4-metheno-3H-cyclobuta(cd)pentalen-3-one;1,2,4-Metheno-3H-cyclobuta[cd]pentalen-3-one,octahydro-;DTXSID50934987;KIOXQCAVQTVNCR-UHFFFAOYSA-N;Pentacyclo[5.3.0.0(2,5).0(3,9).0(4,8)]decan-6-one;pentacyclo[5.3.0.02,5.03,9.04,8]decan-10-one;Octahydro-3H-1,2,4-(methanetriyl)cyclobuta[cd]pentalen-3-one

Chemical Property of 1,3-Bishomocubanone

Chemical Property:

• Vapor Pressure: 0.00348mmHg at 25°C
• Boiling Point: 281.8°Cat760mmHg
• Flash Point: 116.7°C
• PSA: 17.07000
• Density: 1.491g/cm³
• LogP: 0.94320
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 146.073164938
• Heavy Atom Count: 11
• Complexity: 308

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C3C4C1C5C2C3C4C5=O

Technology Process of 1,3-Bishomocubanone

There total 10 articles about 1,3-Bishomocubanone 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%

ethylene ketal of pentacyclo[5.3.0.0(2,5).0(3,9).0(4,8)]decan-6-one (57293-86-4) → pentacyclo<5.3.0.02,5.03,9.04,8>decan-6-one (15584-52-8,15443-37-5)

Guidance literature:

With sulfuric acid; water; In tetrahydrofuran; at 80 ℃;

DOI:10.1134/S1070428009110098

Reference yield: 72.0%

endo-tricyclo[5.2.1.0(2,6)]deca-4,8-dien-3-one (5530-96-1,15584-54-0,61139-01-3,85806-41-3,105500-35-4,111136-75-5,699-82-1,150738-84-4) → pentacyclo<5.3.0.02,5.03,9.04,8>decan-6-one (15584-52-8,15443-37-5)

Guidance literature:

In hexane; for 50h; Irradiation;

DOI:10.1021/jo00180a004

Reference yield: 68.0%

→ pentacyclo<5.3.0.02,5.03,9.04,8>decan-6-one (15584-52-8,15443-37-5)

Guidance literature:

In cyclohexane; for 12h; Irradiation;

upstream raw materials:

endo-tricyclo[5.2.1.0(2,6)]deca-4,8-dien-3-one

pentacyclo<5.3.0.0^2,6.0^3,10.0^4,8>decan-5-one-2-carboxylic acid

C₁₂H₁₆O₂

anti-Octahydro-1,2,4-metheno-1H-cyclobutapentalen-3-ol

Downstream raw materials:

Octahydro-1,2,4-metheno-1H-cyclobutapentalene

exo-2-hydroxy-9-cyanobrend-4-ene 3,5-dinitrobenzoate

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