4-(p-ACETOXYPHENYL)-2-BUTANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | p-(2-ACETYLETHYL)PHENYLACETATE, 4-(3-OXOBUTYL)PHENYLACETATE |
| Chemical Names: | 4-(p-HYDROXYPHENYL)-2-BUTANONE ACETATE |
| CAS number: | 3572-06-3 |
| JECFA number: | 731 |
| FEMA number: | 3652 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/44 |
| Tox Monograph: | FAS 46-JECFA 55/165 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/172 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19137 |
| IUPAC Name | [4-(3-oxobutyl)phenyl] acetate |
| InChI | InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3 |
| InChI Key | UMIKWXDGXDJQJK-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CCC1=CC=C(C=C1)OC(=O)C |
| Molecular Formula | C12H14O3 |
| Wikipedia | 4-(p-hydroxyphenyl)-2-butanone acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.241 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 227.0 |
| 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 q D S C A A C C A A g I A A I i A E G C I g M J j K E M R q C O i C k w B E I q A e I y K C 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 | 43.4 |
| Monoisotopic Mass | 206.094 |
| Exact Mass | 206.094 |
| 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+ | 0.9449 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.8056 |
| P-glycoprotein Substrate | Non-substrate | 0.6248 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8633 |
| Non-inhibitor | 0.9284 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8524 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9135 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7941 |
| CYP450 2D6 Substrate | Non-substrate | 0.8606 |
| CYP450 3A4 Substrate | Non-substrate | 0.5679 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6610 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8936 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9159 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7572 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9484 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8987 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8568 |
| Non-inhibitor | 0.9563 | |
| AMES Toxicity | Non AMES toxic | 0.9504 |
| Carcinogens | Non-carcinogens | 0.8070 |
| Fish Toxicity | High FHMT | 0.9610 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7261 |
| Honey Bee Toxicity | High HBT | 0.7765 |
| Biodegradation | Ready biodegradable | 0.7541 |
| Acute Oral Toxicity | III | 0.8658 |
| Carcinogenicity (Three-class) | Non-required | 0.6264 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4729 | LogS |
| Caco-2 Permeability | 1.0565 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8006 | LD50, mol/kg |
| Fish Toxicity | -0.3638 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4980 | 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 - Monocyclic benzene moiety - Ketone - 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