4-METHYL-2,3-PENTANEDIONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACETYL ISOBUTYRYL |
| Chemical Names: | 4-METHYLPENTANE-2,3-DIONE |
| CAS number: | 7493-58-5 |
| COE number: | 2043 |
| JECFA number: | 411 |
| FEMA number: | 2730 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/103 |
| Tox Monograph: | FAS 42-JECFA 51/353 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/146 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24115 |
| IUPAC Name | 4-methylpentane-2,3-dione |
| InChI | InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3 |
| InChI Key | JENYBWHRLYZSSZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)C(=O)C |
| Molecular Formula | C6H10O2 |
| Wikipedia | acetyl isobutyryl |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 114.0 |
| 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 D Q S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 114.068 |
| Exact Mass | 114.068 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| 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+ | 0.9745 |
| Human Intestinal Absorption | HIA+ | 0.9938 |
| Caco-2 Permeability | Caco2+ | 0.6071 |
| P-glycoprotein Substrate | Non-substrate | 0.8047 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7395 |
| Non-inhibitor | 0.8229 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9397 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7525 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8408 |
| CYP450 2D6 Substrate | Non-substrate | 0.8841 |
| CYP450 3A4 Substrate | Non-substrate | 0.6460 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9158 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9466 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9325 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9712 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9369 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9794 |
| Non-inhibitor | 0.9555 | |
| AMES Toxicity | Non AMES toxic | 0.5000 |
| Carcinogens | Carcinogens | 0.6940 |
| Fish Toxicity | Low FHMT | 0.7263 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6748 |
| Honey Bee Toxicity | High HBT | 0.7751 |
| Biodegradation | Ready biodegradable | 0.8077 |
| Acute Oral Toxicity | III | 0.8571 |
| Carcinogenicity (Three-class) | Non-required | 0.7032 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4774 | LogS |
| Caco-2 Permeability | 1.3264 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6300 | LD50, mol/kg |
| Fish Toxicity | 2.7769 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4031 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Alpha-diketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-diketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. |
From ClassyFire