Ethyl 2-acetyl-3-phenylpropionate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl 2-acetyl-3-phenylpropionate |
| CAS number | 620-79-1 |
| COE number | 2241 |
| JECFA number | 835 |
| Flavouring type | substances |
| FL No. | 09.501 |
| 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 | 246929 |
| IUPAC Name | ethyl 2-benzyl-3-oxobutanoate |
| InChI | InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3 |
| InChI Key | XDWQYMXQMNUWID-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(CC1=CC=CC=C1)C(=O)C |
| Molecular Formula | C13H16O3 |
| Wikipedia | ethyl α-benzylacetoacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.268 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 242.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A A A A A D Q S g m A I y C I A A B A C I A q D S C A A C A A A g A A A I i A E A A I g I I D a I E R C C I A A k o A A I i A e I y O 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 | 43.4 |
| Monoisotopic Mass | 220.11 |
| Exact Mass | 220.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9672 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7586 |
| P-glycoprotein Substrate | Non-substrate | 0.6679 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8039 |
| Non-inhibitor | 0.7866 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8320 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8975 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8714 |
| CYP450 2D6 Substrate | Non-substrate | 0.9104 |
| CYP450 3A4 Substrate | Non-substrate | 0.7269 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6579 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6578 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9188 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5944 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9276 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6657 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9598 |
| Non-inhibitor | 0.9626 | |
| AMES Toxicity | Non AMES toxic | 0.8699 |
| Carcinogens | Non-carcinogens | 0.5227 |
| Fish Toxicity | High FHMT | 0.9664 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9965 |
| Honey Bee Toxicity | High HBT | 0.7563 |
| Biodegradation | Ready biodegradable | 0.9012 |
| Acute Oral Toxicity | III | 0.6956 |
| Carcinogenicity (Three-class) | Non-required | 0.7365 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7164 | LogS |
| Caco-2 Permeability | 1.1440 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9623 | LD50, mol/kg |
| Fish Toxicity | 0.8181 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3568 | 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 | Aromatic homomonocyclic compounds |
| Substituents | Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic 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