Rotundifolone

Base Information

• Chemical Name: Rotundifolone
• CAS No.: 3564-96-3
• Molecular Formula: C10H14O2
• Molecular Weight: 166.217
• UNII: 6FR5IOD112
• DSSTox Substance ID: DTXSID301317536
• Nikkaji Number: J16.191H
• Wikidata: Q27108176
• Mol file: 3564-96-3.mol

Synonyms:rotundifolone

Chemical Property of Rotundifolone

Chemical Property:

• Vapor Pressure: 0.0165mmHg at 25°C
• Melting Point: 27.5 °C
• Boiling Point: 255.3°Cat760mmHg
• Flash Point: 107.3°C
• PSA: 29.60000
• Density: 1.112g/cm³
• LogP: 1.84320
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 274

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C1CCC2(C(C1=O)O2)C)C
• Isomeric SMILES: CC(=C1CC[C@]2([C@@H](C1=O)O2)C)C