Squalene Details
:
IUPAC Name
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
:Chemical Class
:CAS Registry Number
111-02-4
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 638072 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 410.718 |
| Molecular Formula | C30H50 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 15 |
| IUPAC Name | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene |
| Canonical SMILES | C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | YYGNTYWPHWGJRM-AAJYLUCBSA-N |
| Solubility Level | 0 |
| Vapour Pressure | -6.479 |
Absorption and Metabolism information
| XLOGP3 AA | 11.6 |
| CACTVS TPSA | 0 |
| BBB Level | 4 |
| Absorption Level | 3 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 11.331 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 12.377 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Image
2D Structure
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