1-Methyl-1-phenethyl isobutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Methyl-1-phenethyl isobutyrate |
| CAS number | 7774-60-9 |
| COE number | 11828 |
| JECFA number | 1657 |
| Flavouring type | substances |
| FL No. | 09.509 |
| 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 | 11830590 |
| IUPAC Name | 2-phenylpropan-2-yl 2-methylpropanoate |
| InChI | InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3 |
| InChI Key | LQOHUFIIIKBPQC-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OC(C)(C)C1=CC=CC=C1 |
| Molecular Formula | C13H18O2 |
| Wikipedia | α,α-dimethylbenzyl isobutyrate |
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 | 4 |
| Complexity | 213.0 |
| 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 U S A m A A 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 O A O g 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 | 3.2 |
| 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+ | 0.9756 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.8279 |
| P-glycoprotein Substrate | Non-substrate | 0.7110 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8339 |
| Non-inhibitor | 0.8955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9040 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8545 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8182 |
| CYP450 2D6 Substrate | Non-substrate | 0.9319 |
| CYP450 3A4 Substrate | Non-substrate | 0.5331 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6845 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7773 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9337 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8976 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9106 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7960 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9859 |
| Non-inhibitor | 0.9504 | |
| AMES Toxicity | Non AMES toxic | 0.9502 |
| Carcinogens | Carcinogens | 0.5643 |
| Fish Toxicity | High FHMT | 0.7204 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7451 |
| Honey Bee Toxicity | High HBT | 0.8589 |
| Biodegradation | Not ready biodegradable | 0.6817 |
| Acute Oral Toxicity | III | 0.8164 |
| Carcinogenicity (Three-class) | Non-required | 0.5435 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0874 | LogS |
| Caco-2 Permeability | 1.7362 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8893 | LD50, mol/kg |
| Fish Toxicity | 1.2765 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3670 | 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 - Phenylpropane - 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