2-METHYLPROPYL-3-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYLPROPYL-3-METHYLBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 589-59-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11514 |
| IUPAC Name | 2-methylpropyl 3-methylbutanoate |
| InChI | InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 |
| InChI Key | KEBDNKNVCHQIJU-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)OCC(C)C |
| Molecular Formula | C9H18O2 |
| Wikipedia | isobutyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.241 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 117.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 g 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 C 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 | 158.131 |
| Exact Mass | 158.131 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9778 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.6666 |
| P-glycoprotein Substrate | Non-substrate | 0.7741 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9036 |
| Non-inhibitor | 0.9374 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9260 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7987 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8412 |
| CYP450 2D6 Substrate | Non-substrate | 0.9071 |
| CYP450 3A4 Substrate | Non-substrate | 0.6260 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8034 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9326 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9512 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9390 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9680 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9006 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9722 |
| Non-inhibitor | 0.9407 | |
| AMES Toxicity | Non AMES toxic | 0.9117 |
| Carcinogens | Carcinogens | 0.7416 |
| Fish Toxicity | High FHMT | 0.7989 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6444 |
| Honey Bee Toxicity | High HBT | 0.8236 |
| Biodegradation | Ready biodegradable | 0.7416 |
| Acute Oral Toxicity | III | 0.8079 |
| Carcinogenicity (Three-class) | Warning | 0.5184 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6918 | LogS |
| Caco-2 Permeability | 1.3482 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4694 | LD50, mol/kg |
| Fish Toxicity | 1.5020 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4297 | 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 esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid 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 esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire