Hexadecane Details
: IUPAC Name
hexadecane
:Chemical Class
:CAS Registry Number
544-76-3
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 11006 |
| Molecular Weight (mg/mol) | 226.441 |
| Molecular Formula | C16H34 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 13 |
| IUPAC Name | hexadecane |
| Canonical SMILES | CCCCCCCCCCCCCCCC |
| PUBCHEM IUPAC INCHIKEY | DCAYPVUWAIABOU-UHFFFAOYSA-N |
| Solubility Level | 1 |
| Vapour Pressure | -3.081 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 0 |
| BBB Level | 4 |
| Absorption Level | 3 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 7.67 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-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 | 10.8814 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 | 544-76-3 | CXCL8 | Homo sapiens | n-hexadecane results in increased expression of and results in increased secretion of CXCL8 protein | increases^expression|increases^secretion | 19720135 |
| 2 | 544-76-3 | IL1A | Homo sapiens | n-hexadecane results in increased expression of and results in increased secretion of IL1A protein | increases^expression|increases^secretion | 19720135 |
| 3 | 544-76-3 | IL6 | Homo sapiens | n-hexadecane results in increased expression of and results in increased secretion of IL6 protein | increases^expression|increases^secretion | 19720135 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 544-76-3 | Hexadecane |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Lavendula angustifolia | Sher-e-Kashmir | Lavandula angustifolia sher-e-Kashmir essential oil | |
| 2 | Periwinkle, Sadabahar, Sadafuli | Dhawal | Catharanthus roseus dhawal essential oil | |
| 3 | Periwinkle, Sadabahar, Sadafuli | Nirmal | Catharanthus roseus nirmal essential oil | |
| 4 | Sweet violet | Viola odorata essential oil | ||
| 5 | Fireweed | Crinum latifolium essential oil |
Compound Image
2D Structure
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