Ethyl 3-phenyl-3-oxopropionate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl 3-phenyl-3-oxopropionate |
| CAS number | 94-02-0 |
| COE number | 627 |
| JECFA number | 834 |
| Flavouring type | substances |
| FL No. | 09.476 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 88%; secondary component 7-9% ethyl benzoate |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7170 |
| IUPAC Name | ethyl 3-oxo-3-phenylpropanoate |
| InChI | InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| InChI Key | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CC(=O)C1=CC=CC=C1 |
| Molecular Formula | C11H12O3 |
| Wikipedia | ethyl benzoyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 205.0 |
| 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 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 A 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 k A A A I i A E A A M g I I D a I F R C C I Q A k o A A I i Y e I y K 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 | 192.079 |
| Exact Mass | 192.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9779 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.6937 |
| P-glycoprotein Substrate | Non-substrate | 0.6542 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7169 |
| Non-inhibitor | 0.9261 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8564 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8910 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8623 |
| CYP450 2D6 Substrate | Non-substrate | 0.9248 |
| CYP450 3A4 Substrate | Non-substrate | 0.7130 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5579 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6626 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9151 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5676 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9294 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9338 |
| Non-inhibitor | 0.8977 | |
| AMES Toxicity | Non AMES toxic | 0.9039 |
| Carcinogens | Non-carcinogens | 0.5548 |
| Fish Toxicity | High FHMT | 0.7755 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9299 |
| Honey Bee Toxicity | High HBT | 0.6698 |
| Biodegradation | Ready biodegradable | 0.9272 |
| Acute Oral Toxicity | III | 0.6858 |
| Carcinogenicity (Three-class) | Non-required | 0.5589 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7303 | LogS |
| Caco-2 Permeability | 1.0004 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7366 | LD50, mol/kg |
| Fish Toxicity | 1.2301 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3349 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
From ClassyFire