Myrcene Details
:
IUPAC Name
7-methyl-3-methylideneocta-1,6-diene
:Chemical Class
Monoterpene
:CAS Registry Number
123-35-3
:Description
:Fragrance Type
balsamic
Physical and Chemical properties
| PUBCHEM ID | 31253 |
| Molecular Weight (g/mol) | 136.234 |
| Molecular Formula | C10H16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 7-methyl-3-methylideneocta-1,6-diene |
| Canonical SMILES | C=CC(=C)CC/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | UAHWPYUMFXYFJY-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | 0.277 |
Absorption and Metabolism information
| XLOGP3 AA | 4.3 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.688 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 3.89592 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | EHHADH |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
