ACETYL METHYL CARBINYL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ACETYL METHYL CARBINYL ACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4906-24-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 521246 |
| IUPAC Name | 3-oxobutan-2-yl acetate |
| InChI | InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3 |
| InChI Key | ZKPTYCJWRHHBOW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)C)OC(=O)C |
| Molecular Formula | C6H10O3 |
| Wikipedia | acetoin acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.143 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 128.0 |
| 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 B 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 F 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 | 130.063 |
| Exact Mass | 130.063 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9701 |
| Human Intestinal Absorption | HIA+ | 0.9858 |
| Caco-2 Permeability | Caco2- | 0.5398 |
| P-glycoprotein Substrate | Non-substrate | 0.8115 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7702 |
| Non-inhibitor | 0.7452 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9485 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8631 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8490 |
| CYP450 2D6 Substrate | Non-substrate | 0.9215 |
| CYP450 3A4 Substrate | Non-substrate | 0.6809 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9671 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9649 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9355 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9888 |
| Non-inhibitor | 0.9665 | |
| AMES Toxicity | Non AMES toxic | 0.6450 |
| Carcinogens | Carcinogens | 0.6508 |
| Fish Toxicity | Low FHMT | 0.5498 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9453 |
| Honey Bee Toxicity | High HBT | 0.8356 |
| Biodegradation | Ready biodegradable | 0.7862 |
| Acute Oral Toxicity | III | 0.7891 |
| Carcinogenicity (Three-class) | Non-required | 0.6504 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1916 | LogS |
| Caco-2 Permeability | 0.7666 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2884 | LD50, mol/kg |
| Fish Toxicity | 2.1780 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7517 | 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