Isophytol Details
:
IUPAC Name
3,7,11,15-tetramethylhexadec-1-en-3-ol
:Chemical Class
:CAS Registry Number
505-32-8
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 10453 |
| Molecular Weight (g/mol) | 296.531 |
| Molecular Formula | C20H40O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 13 |
| IUPAC Name | 3,7,11,15-tetramethylhexadec-1-en-3-ol |
| Canonical SMILES | C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C |
| PUBCHEM IUPAC INCHIKEY | KEVYVLWNCKMXJX-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -4.904 |
Absorption and Metabolism information
| XLOGP3 AA | 7.8 |
| CACTVS TPSA | 20.2 |
| BBB Level | 4 |
| Absorption Level | 3 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 7.138 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.35388 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 | Severe |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 505-32-8 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 505-32-8 | Isophytol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Blackcurrant | Ribes nigrum essential oil | ||
| 2 | Henna | Lawsonia inermis essential oil |
Compound Image
2D Structure
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