3-Methyl-1-Octyn-3-Ol Details
: IUPAC Name
3-methyloct-1-yn-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
23580-51-0
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 90956 |
| Molecular Weight (mg/mol) | 140.223 |
| Molecular Formula | C9H16O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 3-methyloct-1-yn-3-ol |
| Canonical SMILES | C#CC(C)(O)CCCCC |
| PUBCHEM IUPAC INCHIKEY | ZBDMJPAJZFSKPR-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.016 |
Absorption and Metabolism information
| XLOGP3 AA | 2.2 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.308 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.05644 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| 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 |
|---|---|---|---|---|---|---|
| 1 | 23580-51-0 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 23580-51-0 | 3-Methyl-1-Octyn-3-Ol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Oliveria | Oliveria decumbens essential oil | ||
| 2 | Water dropwort | Oenanthe crocata essential oil | ||
| 3 | Water dropwort | Oenanthe crocata essential oil |
Compound Image
2D Structure
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