Methyl p-tert-butylphenylacetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl p-tert-butylphenylacetate |
| CAS number | 3549-23-3 |
| COE number | 577 |
| JECFA number | 1025 |
| Flavouring type | substances |
| FL No. | 09.758 |
| 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 | 605629 |
| IUPAC Name | methyl 2-(4-tert-butylphenyl)acetate |
| InChI | InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3 |
| InChI Key | HXVTYMWVMVKVTF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C)C1=CC=C(C=C1)CC(=O)OC |
| Molecular Formula | C13H18O2 |
| Wikipedia | methyl p-tert-butylphenylacetate |
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 | 207.0 |
| 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 g C A 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 A I A A k w A E I i A e I y O C P w A A A A A A A A A C 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 |
| 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+ | 0.9707 |
| Human Intestinal Absorption | HIA+ | 0.9874 |
| Caco-2 Permeability | Caco2+ | 0.7903 |
| P-glycoprotein Substrate | Non-substrate | 0.6457 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8879 |
| Non-inhibitor | 0.9441 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8783 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8260 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8011 |
| CYP450 2D6 Substrate | Non-substrate | 0.9134 |
| CYP450 3A4 Substrate | Non-substrate | 0.5355 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7478 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9176 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9192 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9532 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8878 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9837 |
| Non-inhibitor | 0.9617 | |
| AMES Toxicity | Non AMES toxic | 0.9626 |
| Carcinogens | Non-carcinogens | 0.5132 |
| Fish Toxicity | High FHMT | 0.8983 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9987 |
| Honey Bee Toxicity | High HBT | 0.8228 |
| Biodegradation | Not ready biodegradable | 0.9144 |
| Acute Oral Toxicity | III | 0.7630 |
| Carcinogenicity (Three-class) | Non-required | 0.6204 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1835 | LogS |
| Caco-2 Permeability | 1.6349 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0929 | LD50, mol/kg |
| Fish Toxicity | 0.5695 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6224 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Methyl ester - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire