S-Petasitin

Base Information

• Chemical Name: S-Petasitin
• CAS No.: 211691-00-8
• Molecular Formula: C19H26O4S
• Molecular Weight: 350.4723
• DSSTox Substance ID: DTXSID50420219
• Nikkaji Number: J967.191I
• NSC Number: 710194
• Wikidata: Q82231435
• Mol file: 211691-00-8.mol

Synonyms:S-Petasitin;211691-00-8;NSC710194;DTXSID50420219;NSC-710194;2-Propenoic acid, (1R,2R,8aR)-1,2,3,4,6,8a- hexahydro-7-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2Z)-

Chemical Property of S-Petasitin

Chemical Property:

• Vapor Pressure: 3.18E-12mmHg at 25°C
• Boiling Point: 503°C at 760 mmHg
• Flash Point: 258°C
• Density: 1.18g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 350.15518048
• Heavy Atom Count: 24
• Complexity: 629

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(CCC2=CC(=O)C(=CC12C)C(C)(C)O)OC(=O)C=CSC
• Isomeric SMILES: C[C@H]1[C@@H](CCC2=CC(=O)C(=C[C@]12C)C(C)(C)O)OC(=O)/C=C\SC