2-Acetyl-3,5-dimethylfuran
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Acetyl-3,5-dimethylfuran |
| CAS number | 22940-86-9 |
| JECFA number | 1505 |
| Flavouring type | substances |
| FL No. | 13.101 |
| 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 | 579675 |
| IUPAC Name | 1-(3,5-dimethylfuran-2-yl)ethanone |
| InChI | InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3 |
| InChI Key | SQWQZVDNBPEROH-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(O1)C(=O)C)C |
| Molecular Formula | C8H10O2 |
| Wikipedia | 2-acetyl-3,5-dimethylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.166 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 142.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g A A A A A A D A S A m A A y B I A A B E C I A q B S A A I C C A A k I A A A i A F G C M g M J j K E N R 6 C G S C k w B E I q Y e I z g B u 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 | 30.2 |
| Monoisotopic Mass | 138.068 |
| Exact Mass | 138.068 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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+ | 0.9901 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.7358 |
| P-glycoprotein Substrate | Non-substrate | 0.7620 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6282 |
| Non-inhibitor | 0.7475 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8963 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7439 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7942 |
| CYP450 2D6 Substrate | Non-substrate | 0.8539 |
| CYP450 3A4 Substrate | Non-substrate | 0.6645 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7872 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8964 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9443 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6682 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9415 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5241 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9640 |
| Non-inhibitor | 0.9332 | |
| AMES Toxicity | Non AMES toxic | 0.7079 |
| Carcinogens | Non-carcinogens | 0.6893 |
| Fish Toxicity | Low FHMT | 0.7607 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9697 |
| Honey Bee Toxicity | High HBT | 0.6774 |
| Biodegradation | Ready biodegradable | 0.6845 |
| Acute Oral Toxicity | III | 0.7478 |
| Carcinogenicity (Three-class) | Warning | 0.4273 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5688 | LogS |
| Caco-2 Permeability | 1.7627 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9208 | LD50, mol/kg |
| Fish Toxicity | 1.6830 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1151 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire