2-Pentadecanone Details
:
IUPAC Name
pentadecan-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description
:Fragrance Type
floral and spicy odor
Physical and Chemical properties
| PUBCHEM ID | 61303 |
| Molecular Weight (g/mol) | 226.40 |
| Molecular Formula | C15H30O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 12 |
| IUPAC Name | pentadecan-2-one |
| Canonical SMILES | "CCCCCCCCCCCCCC(=O)C " |
| PUBCHEM IUPAC INCHIKEY | CJPNOLIZCWDHJK-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 6.3 |
| CACTVS TPSA | 17.1 Ų |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 5.581 |
| EXT CYP2D6#Prediction | TRUE |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 6.80053 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | FALSE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-bacterial | 33 | https://phcog.com/article/view/2019/15/62/71-77 | 2-Pentadecanone |
Compound Image
2D Structure
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