ISOAMYL LEVULINATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ISOAMYL LEVULINATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 71172-75-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 522404 |
| IUPAC Name | 3-methylbutyl 4-oxopentanoate |
| InChI | InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3 |
| InChI Key | NYIALINCMIXBSP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)CCC(=O)C |
| Molecular Formula | C10H18O3 |
| Wikipedia | isoamyl levulinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.251 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 173.0 |
| 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 S g g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A C L 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 | 43.4 |
| Monoisotopic Mass | 186.126 |
| Exact Mass | 186.126 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9576 |
| Human Intestinal Absorption | HIA+ | 0.9889 |
| Caco-2 Permeability | Caco2+ | 0.6631 |
| P-glycoprotein Substrate | Non-substrate | 0.6714 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7777 |
| Non-inhibitor | 0.6236 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8687 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9148 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8523 |
| CYP450 2D6 Substrate | Non-substrate | 0.8847 |
| CYP450 3A4 Substrate | Non-substrate | 0.5575 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7976 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8362 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9554 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8960 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9469 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9112 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9297 |
| Non-inhibitor | 0.9129 | |
| AMES Toxicity | Non AMES toxic | 0.9385 |
| Carcinogens | Carcinogens | 0.5435 |
| Fish Toxicity | High FHMT | 0.9385 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9683 |
| Honey Bee Toxicity | High HBT | 0.7802 |
| Biodegradation | Ready biodegradable | 0.8847 |
| Acute Oral Toxicity | III | 0.7693 |
| Carcinogenicity (Three-class) | Non-required | 0.6183 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4884 | LogS |
| Caco-2 Permeability | 1.0366 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3072 | LD50, mol/kg |
| Fish Toxicity | 0.8954 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7311 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Gamma-keto acid - Fatty acid ester - Fatty acyl - Ketone - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
From ClassyFire