Hexyl Butyrate Details
: IUPAC Name
hexyl butanoate
:Chemical Class
:CAS Registry Number
2639-63-6
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 17525 |
| Molecular Weight (mg/mol) | 172.265 |
| Molecular Formula | C10H20O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| IUPAC Name | hexyl butanoate |
| Canonical SMILES | CCCCCCOC(=O)CCCCC |
| PUBCHEM IUPAC INCHIKEY | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.929 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 3.385 |
| EXT CYP2D6#Prediction | 0 |
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 | Non-Toxic |
| Rat Oral LD50 | 6.22091 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 | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 2639-63-6 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 2639-63-6 | Hexyl Butyrate |
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 | Broadleaved lavender, spike lavender or Portuguese lavender | Lavandula latifolia essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)