5-Octenal, 2-(3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

Base Information

• Chemical Name: 5-Octenal, 2-(3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
• CAS No.: 80388-50-7
• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.558
• NSC Number: 622263
• Nikkaji Number: J1.046.002F
• Metabolomics Workbench ID: 167965
• Mol file: 80388-50-7.mol

Synonyms:80388-50-7;Secomanoalide;5-Octenal, 2-(3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-;seco-Manoalide;NSC622263;SCHEMBL9320869;NSC-622263;5-Octenal, 2-[3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene]-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,5E)-

Chemical Property of 5-Octenal, 2-(3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-3-hydroxypropylidene)-6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

Chemical Property:

• Vapor Pressure: 3.6E-18mmHg at 25°C
• Boiling Point: 623.7°C at 760 mmHg
• Flash Point: 207.5°C
• PSA: 83.83000
• Density: 1.104g/cm³
• LogP: 4.69760
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 416.25627424
• Heavy Atom Count: 30
• Complexity: 766

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCC(C2=CC(=O)OC2O)O)C=O)C
• Isomeric SMILES: CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C\CC(C2=CC(=O)OC2O)O)/C=O)/C