2-METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 10031-71-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61446 |
| IUPAC Name | (2-methyl-4-phenylbutan-2-yl) 2-methylpropanoate |
| InChI | InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3 |
| InChI Key | WCEXWNUHYPYHDN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1 |
| Molecular Formula | C15H22O2 |
| Wikipedia | 1,1-dimethyl-3-phenylpropyl isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.339 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 237.0 |
| 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 A I g I I C K A E R C C I A A k g A A I i A e A w O 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 | 234.162 |
| Exact Mass | 234.162 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9856 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.8198 |
| P-glycoprotein Substrate | Non-substrate | 0.6057 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8187 |
| Non-inhibitor | 0.8095 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8522 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7490 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8020 |
| CYP450 2D6 Substrate | Non-substrate | 0.8972 |
| CYP450 3A4 Substrate | Substrate | 0.5521 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5624 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8148 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8735 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7942 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8748 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8279 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9576 |
| Non-inhibitor | 0.9228 | |
| AMES Toxicity | Non AMES toxic | 0.9531 |
| Carcinogens | Non-carcinogens | 0.5435 |
| Fish Toxicity | High FHMT | 0.8647 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9855 |
| Honey Bee Toxicity | High HBT | 0.8011 |
| Biodegradation | Not ready biodegradable | 0.6269 |
| Acute Oral Toxicity | III | 0.8245 |
| Carcinogenicity (Three-class) | Non-required | 0.5118 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7457 | LogS |
| Caco-2 Permeability | 1.7064 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6721 | LD50, mol/kg |
| Fish Toxicity | 0.6400 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2746 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire