2,3-PENTADIONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACETYL PROPIONYL |
| Chemical Names: | PENTANE-2,3-DIONE |
| CAS number: | 600-14-6 |
| COE number: | 2039 |
| JECFA number: | 410 |
| FEMA number: | 2841 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Comments: | Secondary components do not raise a safety concern. |
| Report: | TRS 913-JECFA 59/111 |
| Tox Monograph: | FAS 42-JECFA 51/353 (1998) |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/98 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11747 |
| IUPAC Name | pentane-2,3-dione |
| InChI | InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 |
| InChI Key | TZMFJUDUGYTVRY-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C(=O)C |
| Molecular Formula | C5H8O2 |
| Wikipedia | 2,3-pentanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 94.3 |
| 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 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 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 | 34.1 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| XLogP3 | None |
| XLogP3-AA | 0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9798 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2+ | 0.6566 |
| P-glycoprotein Substrate | Non-substrate | 0.7438 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6980 |
| Non-inhibitor | 0.9205 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9272 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7414 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8605 |
| CYP450 2D6 Substrate | Non-substrate | 0.8926 |
| CYP450 3A4 Substrate | Non-substrate | 0.7120 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7337 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8800 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9210 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9618 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9159 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9642 |
| Non-inhibitor | 0.9477 | |
| AMES Toxicity | Non AMES toxic | 0.8723 |
| Carcinogens | Carcinogens | 0.6958 |
| Fish Toxicity | Low FHMT | 0.7190 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5763 |
| Honey Bee Toxicity | High HBT | 0.7173 |
| Biodegradation | Ready biodegradable | 0.8773 |
| Acute Oral Toxicity | III | 0.8427 |
| Carcinogenicity (Three-class) | Non-required | 0.7748 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0133 | LogS |
| Caco-2 Permeability | 1.1123 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4914 | LD50, mol/kg |
| Fish Toxicity | 2.9452 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6489 | 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