O-TOLYL ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | O-TOLYL ISOBUTYRATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 36438-54-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61954 |
| IUPAC Name | (2-methylphenyl) 2-methylpropanoate |
| InChI | InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3 |
| InChI Key | FDJBDZVTTXWIQM-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1OC(=O)C(C)C |
| Molecular Formula | C11H14O2 |
| Wikipedia | O-tolyl isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 175.0 |
| 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 Q S A m A A y D o A A B A C I A i D S C A A C C A A g I A A I i A E G C I g M J i K E M R q C O i C k w B E I q A e A w C A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 178.099 |
| Exact Mass | 178.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9479 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8821 |
| P-glycoprotein Substrate | Non-substrate | 0.7380 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8165 |
| Non-inhibitor | 0.9727 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9008 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9264 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7777 |
| CYP450 2D6 Substrate | Non-substrate | 0.6206 |
| CYP450 3A4 Substrate | Non-substrate | 0.5279 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8376 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8984 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9583 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7391 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9689 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7152 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9493 |
| Non-inhibitor | 0.9461 | |
| AMES Toxicity | Non AMES toxic | 0.8611 |
| Carcinogens | Non-carcinogens | 0.7203 |
| Fish Toxicity | High FHMT | 0.9393 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7199 |
| Honey Bee Toxicity | High HBT | 0.8809 |
| Biodegradation | Ready biodegradable | 0.6824 |
| Acute Oral Toxicity | III | 0.8637 |
| Carcinogenicity (Three-class) | Non-required | 0.6168 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2744 | LogS |
| Caco-2 Permeability | 1.6279 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9285 | LD50, mol/kg |
| Fish Toxicity | 0.4325 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5167 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Toluene - 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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire