2,5-DIMETHYL-3-OXO-(2H)-FUR-4-YL BUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 4-BUTYROXY-2,5-DIMETHYL-3(2H)-FURANONE |
| Chemical Names: | 4-BUTYROXY-2,5-DIMETHYL-3(2H)-FURANONE |
| CAS number: | 114099-96-6 |
| JECFA number: | 1519 |
| FEMA number: | 3970 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2018 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 86 |
| Specs Code: | M |
| Report: | TRS 1014-JECFA 86/84 |
| Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19872333 |
| IUPAC Name | (2,5-dimethyl-4-oxofuran-3-yl) butanoate |
| InChI | InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3 |
| InChI Key | JOLGAERKCZYHLF-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC1=C(OC(C1=O)C)C |
| Molecular Formula | C10H14O4 |
| Wikipedia | 4-butyroxy-2,5-dimethyl-3(2H)-furanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.218 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 291.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A A A A A A A A A A A A A A A A A A A A Q 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 B S g g A I C C A A A B A C I A I D Q C A I A C A A g I A A A C A F A A E g A A B A A A A Q C A A A F w A A I A Q 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 A A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 198.089 |
| Exact Mass | 198.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9637 |
| Human Intestinal Absorption | HIA+ | 0.9843 |
| Caco-2 Permeability | Caco2+ | 0.5386 |
| P-glycoprotein Substrate | Non-substrate | 0.6345 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8284 |
| Inhibitor | 0.5817 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9046 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7062 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8503 |
| CYP450 2D6 Substrate | Non-substrate | 0.8656 |
| CYP450 3A4 Substrate | Non-substrate | 0.5052 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6400 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9279 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6215 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8081 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7234 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8974 |
| Non-inhibitor | 0.9538 | |
| AMES Toxicity | Non AMES toxic | 0.6416 |
| Carcinogens | Non-carcinogens | 0.8552 |
| Fish Toxicity | High FHMT | 0.8190 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | High HBT | 0.8446 |
| Biodegradation | Ready biodegradable | 0.7853 |
| Acute Oral Toxicity | IV | 0.5253 |
| Carcinogenicity (Three-class) | Non-required | 0.5546 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9766 | LogS |
| Caco-2 Permeability | 0.7655 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4664 | LD50, mol/kg |
| Fish Toxicity | 0.4089 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2291 | 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 heteromonocyclic compounds |
| Substituents | Fatty acid ester - 3-furanone - Dihydrofuran - Enol ester - Vinylogous ester - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteromonocyclic 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