METHYLBENZYL ACETATE (MIXED O,M,P)
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYLBENZYL ACETATE (MIXED O,M,P) |
| FEMA Number | 3702 |
| CAS Reg.No.(or other ID) | 17373-93-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 87085 |
| IUPAC Name | (2-methylphenyl)methyl acetate |
| InChI | InChI=1S/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3 |
| InChI Key | BKKDUUVBVHYZFA-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1COC(=O)C |
| Molecular Formula | C10H12O2 |
| Wikipedia | O-methylbenzyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 154.0 |
| 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 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 A A C I g I J i K A M R i C M A A k w A E I q A e A w K A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 164.084 |
| Exact Mass | 164.084 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9847 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.8759 |
| P-glycoprotein Substrate | Non-substrate | 0.7280 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9250 |
| Non-inhibitor | 0.9501 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8243 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8869 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7965 |
| CYP450 2D6 Substrate | Non-substrate | 0.8820 |
| CYP450 3A4 Substrate | Non-substrate | 0.7058 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6757 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9304 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8438 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9551 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6597 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9706 |
| Non-inhibitor | 0.9628 | |
| AMES Toxicity | Non AMES toxic | 0.8559 |
| Carcinogens | Non-carcinogens | 0.6178 |
| Fish Toxicity | High FHMT | 0.9283 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9834 |
| Honey Bee Toxicity | High HBT | 0.7088 |
| Biodegradation | Ready biodegradable | 0.7939 |
| Acute Oral Toxicity | III | 0.5444 |
| Carcinogenicity (Three-class) | Non-required | 0.7547 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6454 | LogS |
| Caco-2 Permeability | 1.7403 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4759 | LD50, mol/kg |
| Fish Toxicity | 1.1813 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0008 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyloxycarbonyl - Toluene - 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
From ClassyFire