PHENETHYL 2-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENETHYL 2-METHYLBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 24817-51-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520148 |
| IUPAC Name | 2-phenylethyl 2-methylbutanoate |
| InChI | InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 |
| InChI Key | KVKKTLBBYFABAZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)OCCC1=CC=CC=C1 |
| Molecular Formula | C13H18O2 |
| Wikipedia | phenethyl 2-methylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.285 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 183.0 |
| 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 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 E A A I g I I D K A E R C C I A A k w A E I i A 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 | 206.131 |
| Exact Mass | 206.131 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.8541 |
| P-glycoprotein Substrate | Non-substrate | 0.7403 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9015 |
| Non-inhibitor | 0.8833 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8211 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6194 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8639 |
| CYP450 2D6 Substrate | Non-substrate | 0.8916 |
| CYP450 3A4 Substrate | Non-substrate | 0.6249 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5861 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8878 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8868 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8453 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9374 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7150 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9056 |
| Non-inhibitor | 0.8745 | |
| AMES Toxicity | Non AMES toxic | 0.9505 |
| Carcinogens | Non-carcinogens | 0.6125 |
| Fish Toxicity | High FHMT | 0.8093 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | High HBT | 0.6789 |
| Biodegradation | Ready biodegradable | 0.9220 |
| Acute Oral Toxicity | III | 0.8264 |
| Carcinogenicity (Three-class) | Non-required | 0.5423 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4177 | LogS |
| Caco-2 Permeability | 1.6416 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5844 | LD50, mol/kg |
| Fish Toxicity | 0.7754 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7694 | 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 - 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