1-Octen-3-Ol Details
: IUPAC Name
oct-1-en-3-ol
:Chemical Class
Alcohol
:CAS Registry Number
3391-86-4
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 18827 |
| Molecular Weight (mg/mol) | 128.212 |
| Molecular Formula | C8H16O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| IUPAC Name | oct-1-en-3-ol |
| Canonical SMILES | C=CC(O)CCCCC |
| PUBCHEM IUPAC INCHIKEY | VSMOENVRRABVKN-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.648 |
Absorption and Metabolism information
| XLOGP3 AA | 2.6 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.528 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 1.37649 g/kg_body_weight |
| Ocular Irritancy | None |
| 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 | 3391-86-4 | GABRA1 | Bos taurus | 1-octen-3-ol promotes the reaction [gamma-Aminobutyric Acid results in increased activity of [GABRA1 protein binds to GABRB1 protein]] | affects^binding|increases^activity|increases^reaction | 14664509 |
| 2 | 3391-86-4 | GABRA1 | Bos taurus | 1-octen-3-ol promotes the reaction [gamma-Aminobutyric Acid results in increased activity of [GABRA1 protein binds to GABRB1 protein]] | affects^binding|increases^activity|increases^reaction | 14664509 |
| 3 | 3391-86-4 | GABRA1 | Bos taurus | 1-octen-3-ol promotes the reaction [gamma-Aminobutyric Acid results in increased activity of [GABRA1 protein co-treated with GABRB1 protein]] | affects^cotreatment|increases^activity|increases^reaction | 16569037 |
| 4 | 3391-86-4 | GABRA1 | Bos taurus | 1-octen-3-ol promotes the reaction [gamma-Aminobutyric Acid results in increased activity of [GABRA1 protein co-treated with GABRB1 protein]] | affects^cotreatment|increases^activity|increases^reaction | 16569037 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 3391-86-4 | 1-Octen-3-Ol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Spearmint | Arka | Mentha spicata Arka essential oil | |
| 2 | Spearmint | MSS-5 | Mentha spicata MSS-5 essential oil | |
| 3 | Rosemary | CIM-Hariyali | Rosmarinus officinali CIM-Hariyali essential oil | |
| 4 | Oregano | Origanum vulgare essential oil | ||
| 5 | Roth | Limnophila rugosa essential oil | ||
| 6 | Lemon balm | Melissa officinalis essential oil | ||
| 7 | Crimson beebalm, Scarlet beebalm | Crimson beebalm essential oil |
Compound Image
2D Structure
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