3-Pentynoyl-S-pantetheine-11-pivalate

Base Information

• Chemical Name: 3-Pentynoyl-S-pantetheine-11-pivalate
• CAS No.: 119072-37-6
• Molecular Formula: C21H34 N2 O6 S
• Molecular Weight: 442.57
• DSSTox Substance ID: DTXSID30152309
• Wikidata: Q83018930
• Mol file: 119072-37-6.mol

Synonyms:3-pentynoyl-S-pantetheine-11-pivalate;3-pentynoyl-SPP

Chemical Property of 3-Pentynoyl-S-pantetheine-11-pivalate

Chemical Property:

• Vapor Pressure: 9.84E-20mmHg at 25°C
• Boiling Point: 651.5°Cat760mmHg
• Flash Point: 347.8°C
• PSA: 154.08000
• Density: 1.155g/cm³
• LogP: 2.93910
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 442.21375798
• Heavy Atom Count: 30
• Complexity: 685

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC#CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O
• Isomeric SMILES: CC#CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O