Absinthin

Base Information

• Chemical Name: Absinthin
• CAS No.: 1362-42-1
• Molecular Formula: C₃₀H₄₀O₆
• Molecular Weight: 496.644
• Hs Code.: 29329990
• UNII: OE5992O64P
• DSSTox Substance ID: DTXSID70929294
• Wikipedia: Absinthin
• Wikidata: Q332313
• Metabolomics Workbench ID: 52900
• ChEMBL ID: CHEMBL4647301
• Mol file: 1362-42-1.mol

Synonyms:absynthin

Chemical Property of Absinthin

Chemical Property:

• Melting Point: 165-166℃ (dec.)
• Boiling Point: 700.6°Cat760mmHg
• PKA: 14.66±0.70(Predicted)
• Flash Point: 230.8°C
• PSA: 93.06000
• Density: 1.29g/cm³
• LogP: 3.80240
• Storage Temp.: Amber Vial, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 496.28248899
• Heavy Atom Count: 36
• Complexity: 1140

Purity/Quality:

99%, ^*data from raw suppliers

Absinthin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(C)O
• Isomeric SMILES: C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
• Recent NIPH Clinical Trials: Examination of aroma inhalation effect on post oral surgery nausea
• Uses: Absinthin is an extract from the bitter liquor Absinthe, which owes its taste to substances found in the wormwood plant used in its formulation. Absinthin contributes to this bitter taste through action upon the hTAS2R14 bitter taste receptor.