Limonene Details
:
IUPAC Name
(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
:Chemical Class
Monoterpene
:CAS Registry Number
5989-27-5
:Description
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 440917 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 136.234 |
| Molecular Formula | C10H16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (4R)-1-methyl-4-prop-1-en-2-ylcyclohexene |
| Canonical SMILES | C=C(C)C1C/C=C(C)CC1 |
| PUBCHEM IUPAC INCHIKEY | XMGQYMWWDOXHJM-JTQLQIEISA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.227 |
Absorption and Metabolism information
| XLOGP3 AA | 3.4 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.502 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.46678 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | CYP2C19,CYP2C9,HRAS,HMGCR,MAPK1,LCN9,PLAU,CCL2,MAPK14,BMP6,YY1,CYCS,CASP9,CDK20,CSN1S1 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
Plant Variety and Essential oils
Compound Image
2D Structure
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