Nerol oxide Details
:
IUPAC Name
4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran
:Chemical Class
Monoterpene
:CAS Registry Number
:Description
:Fragrance Type
floral, orange-blossom, green, sweet odor
Physical and Chemical properties
| PUBCHEM ID | 61275 |
| Molecular Weight (g/mol) | 152.23 |
| Molecular Formula | " C10H16O" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran |
| Canonical SMILES | CC1=CCOC(C1)C=C(C)C |
| PUBCHEM IUPAC INCHIKEY | FRISMOQHTLZZRP-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.2 |
| CACTVS TPSA | " 9.2 Ų" |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | FALSE |
| AlogP98 | 2.598 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.26268 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | FALSE |
| 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
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
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Compound Image
2D Structure
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