2-Oxaspiro[4.6]undecane-1,3-dione

Base Information

• Chemical Name: 2-Oxaspiro[4.6]undecane-1,3-dione
• CAS No.: 4401-21-2
• Molecular Formula: C10H14O3
• Molecular Weight: 0
• Hs Code.: 2914299000
• DSSTox Substance ID: DTXSID60482646
• Wikidata: Q82319190
• Mol file: 4401-21-2.mol

Synonyms:2-oxaspiro[4.6]undecane-1,3-dione;4401-21-2;DTXSID60482646;AKOS005261591;EN300-14660;Z104378238

Chemical Property of 2-Oxaspiro[4.6]undecane-1,3-dione

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 336.019°C at 760 mmHg
• Flash Point: 159.774°C
• PSA: 43.37000
• Density: 1.158g/cm³
• LogP: 1.80050
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 182.094294304
• Heavy Atom Count: 13
• Complexity: 237

Purity/Quality:

97% ^*data from raw suppliers

2-oxaspiro[4.6]undecane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCCC2(CC1)CC(=O)OC2=O

Technology Process of 2-Oxaspiro[4.6]undecane-1,3-dione

There total 5 articles about 2-Oxaspiro[4.6]undecane-1,3-dione 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:

ethyl α-cycloheptylidene-α-cyanoacetate (7402-61-1) → 2-oxa-spiro[4.6]undecane-1,3-dione (4401-21-2)

Guidance literature:

Multi-step reaction with 3 steps

1: ethanol; H₂O / 5 h / Heating

2: acetic acid, HCl, H₂O / 84 h / Heating

3: acetic anhydride / 4 h / Heating

With hydrogenchloride; water; acetic anhydride; acetic acid; In ethanol; water;

DOI:10.1021/jm00173a010

Reference yield:

cycloheptanone (502-42-1) → 2-oxa-spiro[4.6]undecane-1,3-dione (4401-21-2)

Guidance literature:

Multi-step reaction with 4 steps

1: ammonium acetate, acetic acid / toluene / Heating

2: ethanol; H₂O / 5 h / Heating

3: acetic acid, HCl, H₂O / 84 h / Heating

4: acetic anhydride / 4 h / Heating

With ammonium acetate; hydrogenchloride; water; acetic anhydride; acetic acid; In ethanol; water; toluene;

DOI:10.1021/jm00173a010

Reference yield:

1-carboxycycloheptane-1-acetic acid (67950-96-3) → 2-oxa-spiro[4.6]undecane-1,3-dione (4401-21-2)

Guidance literature:

With acetyl chloride;

upstream raw materials:

1-carboxycycloheptane-1-acetic acid

ethyl α-cycloheptylidene-α-cyanoacetate

cyano-(1-cyano-cycloheptyl)-acetic acid ethyl ester

cycloheptanone

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