5-methyl-2-hexanal Details
:
IUPAC Name
5-methylhexan-2-ol
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
sweet
Physical and Chemical properties
| PUBCHEM ID | 12323 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 116.201 |
| Molecular Formula | C7H16O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 5-methylhexan-2-ol |
| Canonical SMILES | CC(C)CCC(C)O |
| PUBCHEM IUPAC INCHIKEY | ZDVJGWXFXGJSIU-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0.334 |
Absorption and Metabolism information
| XLOGP3 AA | 2 |
| CACTVS TPSA | 20.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.056 |
| 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 | 1.38801 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | ALDH7A1, GRM2, ADA, CYP11A1, GRM3, AKR1A1, GUSB, LRAT, FAR2, NR1I3, ACP2, ACP5, ACPT, PON2, PON1, PON3, KL, MECR, FUCA2, AWAT2, ALPI, ALPPL2, ZADH2, TP53I3, ADH1B |
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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 5-methyl-2-hexanal |
Compound Image
2D Structure
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