Dehydroelsholtzia ketone Details
:
IUPAC Name
3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 564412 |
| Molecular Weight (g/mol) | 164.20108 |
| Molecular Formula | C10H12O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one |
| Canonical SMILES | C/C(C)=C/C(=O)c1occc1C |
| PUBCHEM IUPAC INCHIKEY | |
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| Vapour Pressure |
Absorption and Metabolism information
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| EXT PPB#Prediction | |
| AlogP98 | |
| EXT CYP2D6#Prediction |
Toxicological Information
| Mouse Female FDA | |
| Mouse Male FDA | |
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| Rat Male FDA | |
| Ames Prediction | |
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| Rat Oral LD50 | |
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| Hepatotoxic#Prediction | |
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Ecological Information
| Aerobic Biodegradability Prediction |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Vietnamese Balm | Elsholtzia ciliata essential oil |
Compound Image
2D Structure
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