Ortal

Base Information

• Chemical Name: Ortal
• CAS No.: 77-30-5
• Molecular Formula: C₁₂H₂₀N₂O₃
• Molecular Weight: 240.302
• NSC Number: 32303
• UNII: 62AYA1LUDJ
• DSSTox Substance ID: DTXSID30227809,DTXSID20871618
• Nikkaji Number: J10.916I
• Wikipedia: Hexethal
• Wikidata: Q27887323
• ChEMBL ID: CHEMBL1797004
• Mol file: 77-30-5.mol

Synonyms:Ortal;HEXETHAL;77-30-5;Hexethal (VAN);5-Ethyl-5-hexylbarbituric acid;Barbituric acid, 5-ethyl-5-hexyl-;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-hexyl-;Ortol (VAN);Acide hexylethylbarbiturique;NSC 32303;UNII-62AYA1LUDJ;Acide hexylethylbarbiturique [French];62AYA1LUDJ;5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione;NSC-32303;5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trione;Athyl-n-hexylbarbitursaure;SCHEMBL712742;2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl-;CHEMBL1797004;DTXSID20871618;DTXSID30227809;WLN: T6VMVMV FHJ F6 F2;EX-A5403;NSC32303;Barbituric acid, 5-ethyl-5-n-hexyl-;5-HEXYL-5-ETHYLBARBITURIC ACID;LS-24303;Hexethal (5-ethyl-5-hexylbarbituric acid);2,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-hexyl-;Q27887323;5-Ethyl-5-hexyl-2-hydroxypyrimidine-4,6(1H,5H)-dione

Chemical Property of Ortal

Chemical Property:

• Refractive Index: 1.462
• Boiling Point: 383.02°C (rough estimate)
• PKA: 7.94±0.10(Predicted)
• PSA: 75.27000
• Density: 1.055 g/cm³
• LogP: 2.37680
• Water Solubility.: 214.6mg/L(25 oC)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 240.14739250
• Heavy Atom Count: 17
• Complexity: 306

Purity/Quality:

98%min ^*data from raw suppliers

HEXETHAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1(C(=O)NC(=O)NC1=O)CC

Technology Process of Ortal

There total 1 articles about Ortal 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:

2-Ethyl-heptan-dicarbonsaeure-(1,1)-diethylester (92857-68-6) + urea (57-13-6) → hexethal (77-30-5)

Guidance literature:

With sodium ethanolate; at 102 ℃; unter Druck;

Reference yield:

hexethal (77-30-5) → 2-Ethyl-octansaeure-amid (5472-50-4)

Guidance literature:

With ammonia; at 200 ℃;

DOI:10.1021/jo01060a048

Reference yield:

hexethal (77-30-5) → 5-ethyl-5-hexyl-1,3-dimethyl-barbituric acid (55000-37-8)

Guidance literature:

With diazomethane; diethyl ether;

DOI:10.1021/ja01300a038

upstream raw materials:

2-Ethyl-heptan-dicarbonsaeure-(1,1)-diethylester

urea

Downstream raw materials:

5-ethyl-5-hexyl-1,3-dimethyl-barbituric acid

2-Ethyl-octansaeure-amid