METHYLBENZYL ACETATE (MIXED o,m,p)
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACETOXYMETHYL-TOLUENE (o,m,p), TOLUBENZYL ACETATE (o,m,p), TOLYL ACETATE, TOLYL CARBINYL ACETATE (o,m,p) |
| Chemical Names: | MIXTURE OF o-METHYLBENZYL ACETATE AND m-METHYLBENZYL ACETATE AND P-METHYLBENZYL ACETATE |
| CAS number: | 30676-70-1 |
| JECFA number: | 863 |
| FEMA number: | 3702 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/73 |
| Tox Monograph: | FAS 48-JECFA 57/227 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/142 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16751505 |
| IUPAC Name | (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one |
| InChI | InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+/t13-/m0/s1 |
| InChI Key | VPKMGDRERYMTJX-XEHSLEBBSA-N |
| Canonical SMILES | CCC(=O)C=CC1C(=CCCC1(C)C)C |
| Molecular Formula | C14H22O |
| Wikipedia | methyl-α-ionone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.329 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 295.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 g A A A A A A A A A A A A A A A A G g A A A A A A D w S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A E g A A A I A A Q A A A A A A g A A I A Y M A g A A P g 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 | 17.1 |
| Monoisotopic Mass | 206.167 |
| Exact Mass | 206.167 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9747 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7909 |
| P-glycoprotein Substrate | Substrate | 0.5108 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5137 |
| Non-inhibitor | 0.7122 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8320 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4143 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8604 |
| CYP450 2D6 Substrate | Non-substrate | 0.8595 |
| CYP450 3A4 Substrate | Substrate | 0.6333 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5792 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8733 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9195 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8425 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8526 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5537 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8740 |
| Non-inhibitor | 0.8598 | |
| AMES Toxicity | Non AMES toxic | 0.9372 |
| Carcinogens | Non-carcinogens | 0.6159 |
| Fish Toxicity | High FHMT | 0.7116 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9954 |
| Honey Bee Toxicity | High HBT | 0.8277 |
| Biodegradation | Ready biodegradable | 0.5762 |
| Acute Oral Toxicity | III | 0.7721 |
| Carcinogenicity (Three-class) | Non-required | 0.5257 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1628 | LogS |
| Caco-2 Permeability | 1.9257 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8541 | LD50, mol/kg |
| Fish Toxicity | 1.1235 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3426 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Sesquiterpenoid - Ionone derivative - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire