ISOPROPYL ISOVALERATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOPROPYL ISOVALERATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 32665-23-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61914 |
| IUPAC Name | propan-2-yl 3-methylbutanoate |
| InChI | InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3 |
| InChI Key | ZOIRKXLFEHOVER-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)OC(C)C |
| Molecular Formula | C8H16O2 |
| Wikipedia | isopropyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 106.0 |
| 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 R S 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 | 144.115 |
| Exact Mass | 144.115 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9881 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.6892 |
| P-glycoprotein Substrate | Non-substrate | 0.8150 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7689 |
| Non-inhibitor | 0.8221 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9327 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7510 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8436 |
| CYP450 2D6 Substrate | Non-substrate | 0.9009 |
| CYP450 3A4 Substrate | Non-substrate | 0.5837 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8635 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9155 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9530 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9174 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9669 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8937 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9649 |
| Non-inhibitor | 0.9206 | |
| AMES Toxicity | Non AMES toxic | 0.9501 |
| Carcinogens | Carcinogens | 0.7732 |
| Fish Toxicity | Low FHMT | 0.5218 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7985 |
| Honey Bee Toxicity | High HBT | 0.8526 |
| Biodegradation | Ready biodegradable | 0.8794 |
| Acute Oral Toxicity | IV | 0.6430 |
| Carcinogenicity (Three-class) | Non-required | 0.5186 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7901 | LogS |
| Caco-2 Permeability | 1.1778 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3854 | LD50, mol/kg |
| Fish Toxicity | 2.4205 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7152 | 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