Ethyl 4-oxovalerate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl 4-oxovalerate |
| CAS number | 539-88-8 |
| COE number | 373 |
| JECFA number | 607 |
| Flavouring type | substances |
| FL No. | 09.435 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10883 |
| IUPAC Name | ethyl 4-oxopentanoate |
| InChI | InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 |
| InChI Key | GMEONFUTDYJSNV-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CCC(=O)C |
| Molecular Formula | C7H12O3 |
| Wikipedia | ethyl levulinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.17 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 129.0 |
| 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 C A 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 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 = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 144.079 |
| Exact Mass | 144.079 |
| XLogP3 | None |
| XLogP3-AA | 0.1 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9762 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.7347 |
| P-glycoprotein Substrate | Non-substrate | 0.6591 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7879 |
| Non-inhibitor | 0.7628 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8646 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8674 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8848 |
| CYP450 2D6 Substrate | Non-substrate | 0.8928 |
| CYP450 3A4 Substrate | Non-substrate | 0.6158 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6685 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9116 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9268 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9219 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8331 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9251 |
| Non-inhibitor | 0.8277 | |
| AMES Toxicity | Non AMES toxic | 0.9795 |
| Carcinogens | Carcinogens | 0.5107 |
| Fish Toxicity | High FHMT | 0.8330 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9325 |
| Honey Bee Toxicity | High HBT | 0.7215 |
| Biodegradation | Ready biodegradable | 0.9687 |
| Acute Oral Toxicity | III | 0.8139 |
| Carcinogenicity (Three-class) | Non-required | 0.6566 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7226 | LogS |
| Caco-2 Permeability | 0.9086 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6016 | LD50, mol/kg |
| Fish Toxicity | 0.7836 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6423 | 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