2-Oxopropyl acetate
General Information
| Chemical name | 2-Oxopropyl acetate |
| CAS number | 592-20-1 |
| COE number | 607 |
| Flavouring type | substances |
| FL No. | 09.185 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | CoE/SCF |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11593 |
| IUPAC Name | 2-oxopropyl acetate |
| InChI | InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 |
| InChI Key | DBERHVIZRVGDFO-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)COC(=O)C |
| Molecular Formula | C5H8O3 |
| Wikipedia | acetoxyacetone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.116 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 106.0 |
| 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 I A A A A A A A A A A A B A A A A A A A A A A A Q C 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 A A A = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 116.047 |
| Exact Mass | 116.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9793 |
| Human Intestinal Absorption | HIA+ | 0.9868 |
| Caco-2 Permeability | Caco2+ | 0.5779 |
| P-glycoprotein Substrate | Non-substrate | 0.7416 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7554 |
| Non-inhibitor | 0.8626 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9017 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8934 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8626 |
| CYP450 2D6 Substrate | Non-substrate | 0.9018 |
| CYP450 3A4 Substrate | Non-substrate | 0.6531 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7597 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9007 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9540 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9174 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9620 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9176 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9888 |
| Non-inhibitor | 0.9549 | |
| AMES Toxicity | Non AMES toxic | 0.7782 |
| Carcinogens | Carcinogens | 0.5774 |
| Fish Toxicity | High FHMT | 0.6134 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8615 |
| Honey Bee Toxicity | High HBT | 0.7360 |
| Biodegradation | Ready biodegradable | 0.9335 |
| Acute Oral Toxicity | IV | 0.6639 |
| Carcinogenicity (Three-class) | Non-required | 0.6844 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4761 | LogS |
| Caco-2 Permeability | 0.7863 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.9545 | LD50, mol/kg |
| Fish Toxicity | 1.2233 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9086 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha-acyloxy carbonyl compounds |
| Direct Parent | Alpha-acyloxy ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-acyloxy ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). |
From ClassyFire