5-Ethylcyclohexane-1,3-dione hydrate

Base Information

• Chemical Name: 5-Ethylcyclohexane-1,3-dione hydrate
• CAS No.: 57641-76-6
• Molecular Formula: C8H12O2
• Molecular Weight: 158.19500
• Hs Code.: 2915900090
• European Community (EC) Number: 640-944-6
• DSSTox Substance ID: DTXSID50594828
• Mol file: 57641-76-6.mol

Synonyms:5-Ethylcyclohexane-1,3-dione hydrate;57641-76-6;5-ethylcyclohexane-1,3-dione;hydrate;5-ETHYLCYCLOHEXANE-1,3-DIONE HEMIHYDRATE;DTXSID50594828;MFCD06202339;5-Ethylcyclohexane-1,3-dione--water (1/1)

Chemical Property of 5-Ethylcyclohexane-1,3-dione hydrate

Chemical Property:

• Vapor Pressure: 1.11E-05mmHg at 25°C
• Melting Point: 56-59oC
• Boiling Point: 340.6oC at 760 mmHg
• PKA: 5.29±0.20(Predicted)
• Flash Point: 159.8oC
• PSA: 43.37000
• Density: 1.023±0.06 g/cm3(Predicted)
• LogP: 1.27040
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 145

Purity/Quality:

99% ^*data from raw suppliers

5-Ethylcyclohexane-1,3-Dione 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1CC(=O)CC(=O)C1.O

Technology Process of 5-Ethylcyclohexane-1,3-dione hydrate

There total 2 articles about 5-Ethylcyclohexane-1,3-dione hydrate 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: 48.0%

ethyl 2-pentenoate (2445-93-4) + ethyl acetoacetate (141-97-9) → 5-Ethyl-cyclohexane-1,3-dione (57641-76-6)

Guidance literature:

ethyl 2-pentenoate; ethyl acetoacetate; With sodium ethanolate; In ethanol; for 4h; Heating;

With potassium hydroxide; In water; for 0.333333h; Heating;

With sulfuric acid; In water; for 1h; Heating;

DOI:10.1016/S0040-4020(00)00398-7

Reference yield:

1,5-dimethoxy-3-ethylcyclohexa-1,4-diene (1197155-72-8) → 5-Ethyl-cyclohexane-1,3-dione (57641-76-6)

Guidance literature:

With hydrogenchloride; water; In acetone; at 20 ℃;

DOI:10.1039/b912233h

Reference yield: 89.0%

5-Ethyl-cyclohexane-1,3-dione (57641-76-6) → 3-bromo-5-ethyl-2-cyclohexenone (292042-39-8)

Guidance literature:

With Oxalyl bromide; In dichloromethane; N,N-dimethyl-formamide; at 0 - 20 ℃;

DOI:10.1016/S0040-4020(00)00398-7

upstream raw materials:

ethyl 2-pentenoate

ethyl acetoacetate

1,5-dimethoxy-3-ethylcyclohexa-1,4-diene

Downstream raw materials:

3-bromo-5-ethyl-2-cyclohexenone

(E)-3-(2-ethoxyvinyl)-5-ethylcyclohex-2-enone

5-Ethyl-2-(N-p-toluenesulfonylcarbamoyl)-1,3-cyclohexanedione

3-amino-5-ethylcyclohex-2-en-1-one

Refernces

• 1、 Krohn, Karsten,Micheel, J?rg,Zukowski, Mariola. "Total synthesis of angucyclines. Part 15: A short synthesis of (±)-6- deoxybrasiliquinone B". . p. 4753 - 4758. Retrieved 2007/10/03.