Methyl Dodecanoate Details
: IUPAC Name
methyl dodecanoate
:Chemical Class
:CAS Registry Number
111-82-0
:Description
:Fragrance Type
Flower
Physical and Chemical properties
| PUBCHEM ID | 8139 |
| Molecular Weight (mg/mol) | 214.344 |
| Molecular Formula | C13H26O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 11 |
| IUPAC Name | methyl dodecanoate |
| Canonical SMILES | CCCCCCCCCCCC(=O)OC |
| PUBCHEM IUPAC INCHIKEY | UQDUPQYQJKYHQI-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.49 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 26.3 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.793 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 8.26093 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 Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 111-82-0 | ESR1 | Homo sapiens | lauric acid methyl ester binds to and results in increased activity of ESR1 protein | affects^binding|increases^activity | 27633901 |
| 2 | 111-82-0 | ESR2 | Homo sapiens | lauric acid methyl ester binds to and results in decreased activity of ESR2 protein | affects^binding|decreases^activity | 27633901 |
| 3 | 111-82-0 | ESR2 | Homo sapiens | lauric acid methyl ester binds to and results in increased activity of ESR2 protein | affects^binding|increases^activity | 27633901 |
| 4 | 111-82-0 | PGR | Homo sapiens | lauric acid methyl ester binds to and results in decreased activity of PGR protein | affects^binding|decreases^activity | 27633901 |
| 5 | 111-82-0 | PPARG | Homo sapiens | lauric acid methyl ester binds to and results in decreased activity of PPARG protein | affects^binding|decreases^activity | 27633901 |
| 6 | 111-82-0 | THRB | Homo sapiens | lauric acid methyl ester binds to and results in decreased activity of THRB protein | affects^binding|decreases^activity | 27633901 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 111-82-0 | Methyl Dodecanoate |
Compound Image
2D Structure
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