Methyl acetoacetate
General Information
| Chemical name | Methyl acetoacetate |
| CAS number | 105-45-3 |
| Flavouring type | substances |
| FL No. | 09.634 |
| 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 | 7757 |
| IUPAC Name | methyl 3-oxobutanoate |
| InChI | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 |
| InChI Key | WRQNANDWMGAFTP-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC(=O)OC |
| Molecular Formula | C5H8O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.116 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 106.0 |
| 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 A S A g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B Q I A A A A A A A E 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 = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 116.047 |
| Exact Mass | 116.047 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9850 |
| Human Intestinal Absorption | HIA+ | 0.9806 |
| Caco-2 Permeability | Caco2+ | 0.6005 |
| P-glycoprotein Substrate | Non-substrate | 0.7528 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8048 |
| Non-inhibitor | 0.8465 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9132 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8461 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8603 |
| CYP450 2D6 Substrate | Non-substrate | 0.9038 |
| CYP450 3A4 Substrate | Non-substrate | 0.6925 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8545 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9563 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9259 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9819 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9484 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9691 |
| Non-inhibitor | 0.9793 | |
| AMES Toxicity | Non AMES toxic | 0.9587 |
| Carcinogens | Carcinogens | 0.5939 |
| Fish Toxicity | High FHMT | 0.7305 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8763 |
| Honey Bee Toxicity | High HBT | 0.8035 |
| Biodegradation | Ready biodegradable | 0.8852 |
| Acute Oral Toxicity | III | 0.7991 |
| Carcinogenicity (Three-class) | Non-required | 0.6950 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4985 | LogS |
| Caco-2 Permeability | 0.7907 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5874 | LD50, mol/kg |
| Fish Toxicity | 1.3330 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9667 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-keto acid - Fatty acid ester - Fatty acid methyl ester - 1,3-dicarbonyl compound - Fatty acyl - Methyl ester - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
From ClassyFire