METHYL ISOVALERATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL ISOVALERATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 556-24-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11160 |
| IUPAC Name | methyl 3-methylbutanoate |
| InChI | InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 |
| InChI Key | OQAGVSWESNCJJT-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)OC |
| Molecular Formula | C6H12O2 |
| Wikipedia | methyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 76.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q C A g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A A A A A E A A A A A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 116.084 |
| Exact Mass | 116.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9804 |
| Human Intestinal Absorption | HIA+ | 0.9859 |
| Caco-2 Permeability | Caco2+ | 0.6909 |
| P-glycoprotein Substrate | Non-substrate | 0.7709 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8997 |
| Non-inhibitor | 0.9343 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9270 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7244 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8190 |
| CYP450 2D6 Substrate | Non-substrate | 0.8937 |
| CYP450 3A4 Substrate | Non-substrate | 0.6217 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9448 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9578 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9529 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9902 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9647 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9785 |
| Non-inhibitor | 0.9703 | |
| AMES Toxicity | Non AMES toxic | 0.9478 |
| Carcinogens | Carcinogens | 0.6991 |
| Fish Toxicity | High FHMT | 0.8582 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5511 |
| Honey Bee Toxicity | High HBT | 0.8556 |
| Biodegradation | Ready biodegradable | 0.6622 |
| Acute Oral Toxicity | III | 0.4955 |
| Carcinogenicity (Three-class) | Non-required | 0.6469 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3922 | LogS |
| Caco-2 Permeability | 1.3232 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4572 | LD50, mol/kg |
| Fish Toxicity | 1.4838 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4453 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire