Octane-4,5-dione
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Octane-4,5-dione |
| CAS number | 5455-24-3 |
| COE number | 2141 |
| Flavouring type | substances |
| FL No. | 07.071 |
| 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 | 138508 |
| IUPAC Name | octane-4,5-dione |
| InChI | InChI=1S/C8H14O2/c1-3-5-7(9)8(10)6-4-2/h3-6H2,1-2H3 |
| InChI Key | XYZAPOXYXNIBEU-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)C(=O)CCC |
| Molecular Formula | C8H14O2 |
| Wikipedia | 4,5-octanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 111.0 |
| 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 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 E I g 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 = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 142.099 |
| Exact Mass | 142.099 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| 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+ | 0.9783 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.7581 |
| P-glycoprotein Substrate | Non-substrate | 0.7297 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6622 |
| Non-inhibitor | 0.5194 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9123 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6576 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8798 |
| CYP450 2D6 Substrate | Non-substrate | 0.8706 |
| CYP450 3A4 Substrate | Non-substrate | 0.6710 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5511 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8770 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9342 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9615 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9047 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8520 |
| Non-inhibitor | 0.8728 | |
| AMES Toxicity | Non AMES toxic | 0.6973 |
| Carcinogens | Carcinogens | 0.5945 |
| Fish Toxicity | High FHMT | 0.5190 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9226 |
| Honey Bee Toxicity | High HBT | 0.6647 |
| Biodegradation | Ready biodegradable | 0.9044 |
| Acute Oral Toxicity | III | 0.7488 |
| Carcinogenicity (Three-class) | Non-required | 0.6964 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2069 | LogS |
| Caco-2 Permeability | 1.2012 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6602 | LD50, mol/kg |
| Fish Toxicity | 1.9120 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5832 | 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