ISOBUTYL PHENYLACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ISOBUTYL alpha-TOLUATE, 2-METHYLPROPYL PHENYLACETATE |
| Chemical Names: | ISOBUTYL PHENYLACETATE |
| CAS number: | 102-13-6 |
| COE number: | 2160 |
| JECFA number: | 1013 |
| FEMA number: | 2210 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/53 |
| Tox Monograph: | FAS 50-JECFA 59/215 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/58 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 60998 |
| IUPAC Name | 2-methylpropyl 2-phenylacetate |
| InChI | InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChI Key | RJASFPFZACBKBE-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)CC1=CC=CC=C1 |
| Molecular Formula | C12H16O2 |
| Wikipedia | isobutyl phenylacetate |
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 | 5 |
| Complexity | 169.0 |
| 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 F R C C I A A k w A E I i A e I y K C 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 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9771 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.8166 |
| P-glycoprotein Substrate | Non-substrate | 0.6935 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9274 |
| Non-inhibitor | 0.9687 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8702 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8139 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8338 |
| CYP450 2D6 Substrate | Non-substrate | 0.9106 |
| CYP450 3A4 Substrate | Non-substrate | 0.6459 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5538 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8926 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9162 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8919 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9628 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7921 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9626 |
| Non-inhibitor | 0.9312 | |
| AMES Toxicity | Non AMES toxic | 0.9376 |
| Carcinogens | Non-carcinogens | 0.5111 |
| Fish Toxicity | High FHMT | 0.9489 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9924 |
| Honey Bee Toxicity | High HBT | 0.7232 |
| Biodegradation | Ready biodegradable | 0.7804 |
| Acute Oral Toxicity | III | 0.8227 |
| Carcinogenicity (Three-class) | Non-required | 0.5252 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5752 | LogS |
| Caco-2 Permeability | 1.6852 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5717 | LD50, mol/kg |
| Fish Toxicity | 0.7260 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9537 | 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