2,5-Dimethylfuran-3(2H)-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,5-Dimethylfuran-3(2H)-one |
| CAS number | 14400-67-0 |
| COE number | 11066 |
| Flavouring type | substances |
| FL No. | 13.119 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 85730 |
| IUPAC Name | 2,5-dimethylfuran-3-one |
| InChI | InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3 |
| InChI Key | ASOSVCXGWPDUGN-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=O)C=C(O1)C |
| Molecular Formula | C6H8O2 |
| Wikipedia | 2,5-dimethyl-3(2H)-furanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.128 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 147.0 |
| 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 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 A A A A B A C I A K B S A A I A C A A g I A A A C A F A A E g A A A A A A Q Q C A A A A 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 | 26.3 |
| Monoisotopic Mass | 112.052 |
| Exact Mass | 112.052 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6702 |
| P-glycoprotein Substrate | Non-substrate | 0.7653 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5250 |
| Non-inhibitor | 0.9125 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8776 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6362 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8254 |
| CYP450 2D6 Substrate | Non-substrate | 0.8834 |
| CYP450 3A4 Substrate | Non-substrate | 0.6338 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5410 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9749 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7727 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9629 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9396 |
| Non-inhibitor | 0.9734 | |
| AMES Toxicity | Non AMES toxic | 0.6398 |
| Carcinogens | Non-carcinogens | 0.8118 |
| Fish Toxicity | Low FHMT | 0.5141 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9716 |
| Honey Bee Toxicity | High HBT | 0.8627 |
| Biodegradation | Ready biodegradable | 0.6069 |
| Acute Oral Toxicity | III | 0.6578 |
| Carcinogenicity (Three-class) | Non-required | 0.4329 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8198 | LogS |
| Caco-2 Permeability | 1.6119 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7401 | LD50, mol/kg |
| Fish Toxicity | 1.3196 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3871 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Furanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furanones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 3-furanone - Vinylogous ester - Cyclic ketone - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone group. |
From ClassyFire