p-Tolyl acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | p-Tolyl acetate |
| CAS number | 140-39-6 |
| COE number | 226 |
| JECFA number | 699 |
| Flavouring type | substances |
| FL No. | 09.036 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8797 |
| IUPAC Name | (4-methylphenyl) acetate |
| InChI | InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 |
| InChI Key | CDJJKTLOZJAGIZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)OC(=O)C |
| Molecular Formula | C9H10O2 |
| Wikipedia | p-cresyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 135.0 |
| 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 A 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 A 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 A A O I A A A A A A A A A B 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 | 150.068 |
| Exact Mass | 150.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9429 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8975 |
| P-glycoprotein Substrate | Non-substrate | 0.7670 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9271 |
| Non-inhibitor | 0.9777 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8839 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8853 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8027 |
| CYP450 2D6 Substrate | Non-substrate | 0.8631 |
| CYP450 3A4 Substrate | Non-substrate | 0.6342 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6471 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9605 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9692 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8657 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9598 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8511 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9346 |
| Non-inhibitor | 0.9686 | |
| AMES Toxicity | Non AMES toxic | 0.9160 |
| Carcinogens | Non-carcinogens | 0.7241 |
| Fish Toxicity | High FHMT | 0.8268 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9174 |
| Honey Bee Toxicity | High HBT | 0.8841 |
| Biodegradation | Ready biodegradable | 0.8748 |
| Acute Oral Toxicity | III | 0.9503 |
| Carcinogenicity (Three-class) | Non-required | 0.6007 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5421 | LogS |
| Caco-2 Permeability | 1.5142 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8665 | LD50, mol/kg |
| Fish Toxicity | 1.2066 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2294 | 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