Methyl geranate Details
:
IUPAC Name
methyl (2E)-3,7-dimethylocta-2,6-dienoate
:Chemical Class
Monoterpene
:CAS Registry Number
1189-09-9
:Description
:Fragrance Type
waxy green fruity flower odour
Physical and Chemical properties
| PUBCHEM ID | 5365910 |
| CAS Registry Number | 1189-09-9 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 182.26 |
| Molecular Formula | C11H18O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | methyl (2E)-3,7-dimethylocta-2,6-dienoate |
| Canonical SMILES | CC(=CCC/C(=C/C(=O)OC)/C)C |
| PUBCHEM IUPAC INCHIKEY | ACOBBFVLNKYODD-CSKARUKUSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.4 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 3.393 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.43421 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | False |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| 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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