alpha-METHYLBENZYL ISOBUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL PHENYL CARBINYL ISOBUTYRATEMETHYLPROPANOATE, alpha-PHENETHYL-2-METHYLPROPANOATE, 1-PHENYLETHYL ISOBUTYRATE, STRYALLYL ISOBUTYRATE |
| Chemical Names: | 1-PHENYLETHYL 2-METHYLPROPANOATE |
| CAS number: | 7775-39-5 |
| COE number: | 2088 |
| JECFA number: | 804 |
| FEMA number: | 2687 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/61 |
| Tox Monograph: | FAS 48-JECFA 57/117 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/134 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 569214 |
| IUPAC Name | 1-phenylethyl 2-methylpropanoate |
| InChI | InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3 |
| InChI Key | JZCCYSDOUYQZMW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OC(C)C1=CC=CC=C1 |
| Molecular Formula | C12H16O2 |
| Wikipedia | α-methylbenzyl isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 181.0 |
| 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 R S 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 C I g I J i K A M R i C M A A k w A E I q 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 | 192.115 |
| Exact Mass | 192.115 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9678 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8673 |
| P-glycoprotein Substrate | Non-substrate | 0.7682 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8718 |
| Non-inhibitor | 0.9362 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9020 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8433 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8138 |
| CYP450 2D6 Substrate | Non-substrate | 0.9109 |
| CYP450 3A4 Substrate | Non-substrate | 0.6183 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6930 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8912 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9581 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9326 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9694 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7959 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9699 |
| Non-inhibitor | 0.9566 | |
| AMES Toxicity | Non AMES toxic | 0.9512 |
| Carcinogens | Carcinogens | 0.5622 |
| Fish Toxicity | High FHMT | 0.8198 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7435 |
| Honey Bee Toxicity | High HBT | 0.8568 |
| Biodegradation | Ready biodegradable | 0.7702 |
| Acute Oral Toxicity | III | 0.8235 |
| Carcinogenicity (Three-class) | Non-required | 0.6255 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1984 | LogS |
| Caco-2 Permeability | 1.7474 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7429 | LD50, mol/kg |
| Fish Toxicity | 1.6679 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2711 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyloxycarbonyl - 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
From ClassyFire