PHENETHYL SENECIOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | PHENETHYL 3,3-DIMETHYLACRYLATE, PHENETHYL 3-METHYLCROTONATE, 2-PHENYLETHYL SENECIOATE |
| Chemical Names: | 2-PHENYLETHYL 3-METHYLBUT-2-ENOATE |
| CAS number: | 42078-65-9 |
| COE number: | 246 |
| JECFA number: | 998 |
| FEMA number: | 2869 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/53 |
| Tox Monograph: | FAS 50-JECFA 59/215 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/54 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61997 |
| IUPAC Name | 2-phenylethyl 3-methylbut-2-enoate |
| InChI | InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3 |
| InChI Key | QTCRFFUEUAXZNW-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CC(=O)OCCC1=CC=CC=C1)C |
| Molecular Formula | C13H16O2 |
| Wikipedia | phenethyl senecioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.269 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 221.0 |
| 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 A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A A A A M g I J C K A M R C C M A A k w A E I q Q e A w K A 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 | 26.3 |
| Monoisotopic Mass | 204.115 |
| Exact Mass | 204.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9006 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.8020 |
| P-glycoprotein Substrate | Non-substrate | 0.6468 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8006 |
| Non-inhibitor | 0.9458 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7861 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7749 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8447 |
| CYP450 2D6 Substrate | Non-substrate | 0.8996 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6346 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8800 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7697 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9282 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5584 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8749 |
| Non-inhibitor | 0.9456 | |
| AMES Toxicity | Non AMES toxic | 0.8870 |
| Carcinogens | Non-carcinogens | 0.6711 |
| Fish Toxicity | High FHMT | 0.8217 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.8264 |
| Biodegradation | Ready biodegradable | 0.9405 |
| Acute Oral Toxicity | III | 0.7675 |
| Carcinogenicity (Three-class) | Non-required | 0.5982 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2186 | LogS |
| Caco-2 Permeability | 1.7687 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6775 | LD50, mol/kg |
| Fish Toxicity | 0.3049 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7975 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire