Pseudoivalin

Base Information

• Chemical Name: Pseudoivalin
• CAS No.: 1461-34-3
• Molecular Formula: C15H20 O3
• Molecular Weight: 248.3175
• NSC Number: 85243
• DSSTox Substance ID: DTXSID40292745
• Nikkaji Number: J20.737C
• Wikidata: Q27108110
• Metabolomics Workbench ID: 68431
• ChEMBL ID: CHEMBL3593384
• Mol file: 1461-34-3.mol

Synonyms:Pseudoivalin;1461-34-3;Pseuudoivalin;C09534;(3aR,4aR,5R,9aR)-5-Hydroxy-5,8-dimethyl-3-methylene-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one;AC1L5WFB;CHEBI:8606;CHEMBL3593384;DTXSID40292745;NSC85243;NSC 85243;NSC-85243;Q27108110

Chemical Property of Pseudoivalin

Chemical Property:

• Vapor Pressure: 4.78E-09mmHg at 25°C
• Boiling Point: 426.1°Cat760mmHg
• Flash Point: 181.8°C
• Density: 1.17g/cm³
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 248.14124450
• Heavy Atom Count: 18
• Complexity: 462

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2CCC(C2CC3C(C1)OC(=O)C3=C)(C)O
• Isomeric SMILES: CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1)OC(=O)C3=C)(C)O