3-METHYL-2,4-NONEDIONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 113486-29-6 |
| JECFA number: | 2032 |
| FEMA number: | 4057 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/35 |
| Tox Monograph: | FAS 64-JECFA 73/69 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529481 |
| IUPAC Name | 3-methylnonane-2,4-dione |
| InChI | InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3 |
| InChI Key | BGVBGAIWXAXBLP-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=O)C(C)C(=O)C |
| Molecular Formula | C10H18O2 |
| Wikipedia | 3-methyl-2,4-nonanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 161.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 I A A A A A A A A A A A A A A E I i M C O 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 | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9916 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.7647 |
| P-glycoprotein Substrate | Non-substrate | 0.6714 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6911 |
| Non-inhibitor | 0.6165 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9109 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5707 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8629 |
| CYP450 2D6 Substrate | Non-substrate | 0.8554 |
| CYP450 3A4 Substrate | Non-substrate | 0.6323 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5221 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8914 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9236 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8906 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9338 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8793 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8286 |
| Non-inhibitor | 0.8470 | |
| AMES Toxicity | Non AMES toxic | 0.9412 |
| Carcinogens | Carcinogens | 0.6833 |
| Fish Toxicity | Low FHMT | 0.5241 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9613 |
| Honey Bee Toxicity | High HBT | 0.7139 |
| Biodegradation | Ready biodegradable | 0.8838 |
| Acute Oral Toxicity | III | 0.6372 |
| Carcinogenicity (Three-class) | Non-required | 0.6856 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1113 | LogS |
| Caco-2 Permeability | 1.3476 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9569 | LD50, mol/kg |
| Fish Toxicity | 1.8297 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0458 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | 1,3-dicarbonyl compounds |
| Direct Parent | Beta-diketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,3-diketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
From ClassyFire