Cyclotene Details
:
IUPAC Name
Methylcyclo-pentenolone
:Chemical Class
:CAS Registry Number
80-71-7
:Description
:Fragrance Type
maple-liquorice aroma
Physical and Chemical properties
| PUBCHEM ID | 6660 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 112.13 |
| Molecular Formula | C6H8O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | Methylcyclo-pentenolone |
| Canonical SMILES | C/C1=C(O)/C(=O)CC1 |
| PUBCHEM IUPAC INCHIKEY | CFAKWWQIUFSQFU-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.888 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 20.23 |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 0.743 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.896803 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)