2-Phenylethyl Tiglate Details
: IUPAC Name
2-phenylethyl (E)-2-methylbut-2-enoate
:Chemical Class
Ester
:CAS Registry Number
55719-85-2
:Description
:Fragrance Type
rose
Physical and Chemical properties
| PUBCHEM ID | 5357002 |
| Molecular Weight (mg/mol) | 204.265 |
| Molecular Formula | C13H16O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 2-phenylethyl (E)-2-methylbut-2-enoate |
| Canonical SMILES | C/C=C(C)/C(=O)OCCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | KVMWYGAYARXPOL-QDEBKDIKSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.273 |
Absorption and Metabolism information
| XLOGP3 AA | 3.3 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.472 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 2.68499 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 55719-85-2 | |||||
| 2 | 55719-85-2 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 55719-85-2 | 2-Phenylethyl Tiglate |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Geranium | Pelargonium roseum essential oil | ||
| 2 | Geranium, Rose Scented Geranium | Kelkar | Pelargonium graveolens Kelkar essential oil |
Compound Image
2D Structure
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