P-Mentha-1,4-Diene Details
:
IUPAC Name
1-methyl-4-propan-2-ylcyclohexa-1,4-diene
:Chemical Class
Monoterpene
:CAS Registry Number
99-85-4
:Description
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 7461 |
| 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 | 1-methyl-4-propan-2-ylcyclohexa-1,4-diene |
| Canonical SMILES | C/C1=C/C/C(C(C)C)=CC1 |
| PUBCHEM IUPAC INCHIKEY | YKFLAYDHMOASIY-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.015 |
Absorption and Metabolism information
| XLOGP3 AA | 2.8 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.448 |
| 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 | Non-Toxic |
| Rat Oral LD50 | 1.18753 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 1 |
| 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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 99-85-4 | ACHE | Electrophorus electricus | gamma-terpinene affects the activity of ACHE protein | affects^activity | 25636489 |
| 2 | 99-85-4 | ACHE | Electrophorus electricus | gamma-terpinene affects the activity of ACHE protein | affects^activity | 25636489 |
| 3 | 99-85-4 | ACHE | Electrophorus electricus | gamma-terpinene affects the activity of ACHE protein | affects^activity | 25636489 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 99-85-4 | P-Mentha-1,4-Diene |
Compound Image
2D Structure
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