Hexyl octanoate Details
:
IUPAC Name
Hexyl caprylate
:Chemical Class
Ester
:CAS Registry Number
1117-55-1
:Description
:Fragrance Type
fresh vegetable, fruity odour
Physical and Chemical properties
| PUBCHEM ID | 14228 |
| CAS Registry Number | |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 228.37 |
| Molecular Formula | C14H28O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 12 |
| IUPAC Name | hexyl octanoate |
| Canonical SMILES | CCCCCCCC(=O)OCCCCCC |
| PUBCHEM IUPAC INCHIKEY | PBGWNXWNCSSXCO-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 5.3 |
| CACTVS TPSA | 26.3 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 5.21 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 9.43883 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | False |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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