2-Ethylhexanoic Acid Details
:
IUPAC Name
2-ethylhexanoic acid
:Chemical Class
Acid
:CAS Registry Number
149-57-5
:Description
:Fragrance Type
fruity
Physical and Chemical properties
| PUBCHEM ID | 8697 |
| Molecular Weight (g/mol) | 144.211 |
| Molecular Formula | C8H16O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 2-ethylhexanoic acid |
| Canonical SMILES | CCCCC(CC)C(=O)O |
| PUBCHEM IUPAC INCHIKEY | OBETXYAYXDNJHR-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 37.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.749 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-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 | 3.23877 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| 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 | 149-57-5 | FABP3 | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of FABP3 mRNA | increases^expression | 15647598 |
| 2 | 149-57-5 | FABP3 | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of FABP3 protein | increases^expression | 15647598 |
| 3 | 149-57-5 | PPARA | Homo sapiens | 2-ethylhexanoic acid results in increased activity of PPARA protein | increases^activity | 10581215 |
| 4 | 149-57-5 | PPARA | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of PPARA mRNA | increases^expression | 15647598 |
| 5 | 149-57-5 | PPARA | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of PPARA protein | increases^expression | 15647598 |
| 6 | 149-57-5 | PPARD | Rattus norvegicus | 2-ethylhexanoic acid affects the expression of PPARD mRNA | affects^expression | 15647598 |
| 7 | 149-57-5 | PPARD | Rattus norvegicus | 2-ethylhexanoic acid affects the expression of PPARD protein | affects^expression | 15647598 |
| 8 | 149-57-5 | PPARG | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of PPARG mRNA | increases^expression | 15647598 |
| 9 | 149-57-5 | PPARG | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of PPARG protein | increases^expression | 15647598 |
| 10 | 149-57-5 | SLC27A1 | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of SLC27A1 mRNA | increases^expression | 15647598 |
| 11 | 149-57-5 | SLC27A1 | Rattus norvegicus | 2-ethylhexanoic acid results in increased expression of SLC27A1 protein | increases^expression | 15647598 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 149-57-5 | 2-Ethylhexanoic Acid |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Scotch spearmint | MCAS-2 | Mentha X gracilis MCAS-2 essential oil |
Compound Image
2D Structure
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