Thiocyanatoacetic acid pentyl ester

Base Information

• Chemical Name: Thiocyanatoacetic acid pentyl ester
• CAS No.: 5439-31-6
• Molecular Formula: C24H31N3O4
• Molecular Weight: 187.2593
• NSC Number: 15095
• UNII: JFO57AKU2O
• DSSTox Substance ID: DTXSID40202763
• Nikkaji Number: J54.974F
• Wikidata: Q83076078
• Mol file: 5439-31-6.mol

Synonyms:Thiocyanatoacetic acid pentyl ester;5439-31-6;ACETIC ACID, THIOCYANATO-, PENTYL ESTER;Thiocyano-essigsaeure-N-amyl-ester;Pentyl thiocyanatoacetate;NSC 15095;JFO57AKU2O;Thiocyano-essigsaeure-N-amyl-ester [German];NSC-15095;Pentyl=thiocyanatoacetate;UNII-JFO57AKU2O;WLN: NCS1VO5;DTXSID40202763;NSC15095;ACETIC ACID, 2-THIOCYANATO-, PENTYL ESTER

Chemical Property of Thiocyanatoacetic acid pentyl ester

Chemical Property:

• Boiling Point: 275.2°Cat760mmHg
• Flash Point: 120.3°C
• PSA: 75.39000
• Density: 1.092g/cm³
• LogP: 1.93408
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 187.06669983
• Heavy Atom Count: 12
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC(=O)CSC#N