Decahydro-1,1,4a,5,6-Pentamethylnaphthalene Details
:
IUPAC Name
1,2,5,5,8a-pentamethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
:Chemical Class
Alkene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 606283 |
| Molecular Weight (g/mol) | 208.383 |
| Molecular Formula | C15H28 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 1,2,5,5,8a-pentamethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| Canonical SMILES | CC2CCC1C(C)(C)CCCC1(C)C2C |
| PUBCHEM IUPAC INCHIKEY | CVRSZZJUWRLRDE-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.715 |
Absorption and Metabolism information
| XLOGP3 AA | 6.2 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.949 |
| 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 | 2.98321 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | CYP2F1,EPHX2,AKR1B1,CYP2S1,EPHX1,CYP1A2,CYP1A1,CYP2A13,CYP2A6,DHDH,PTPN1,GSTT1,GSTM1,GSTP1,ACYP1,GSTA1,AKR1A1,AKR1C4,AKR1C1,AKR7A2,AKR1C2,CYP3A4,CYP2E1,CYP2A,CYP2C9 |
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 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Decahydro-1,1,4a,5,6-Pentamethylnaphthalene |
Compound Image
2D Structure
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