4-(p-METHOXYPHENYL)-2-BUTANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BRAMBLE KETONE, p-METHOXYBENZYLACETONE, METHYLOXANONE, RASPBERRY KETONE METHYL ETHER |
| Chemical Names: | 4-(4-METHOXYPHENYL)-2-BUTANONE |
| CAS number: | 104-20-1 |
| COE number: | 163 |
| JECFA number: | 818 |
| FEMA number: | 2672 |
| 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 57/61 |
| Tox Monograph: | FAS 48-JECFA 57/117 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61007 |
| IUPAC Name | 4-(4-methoxyphenyl)butan-2-one |
| InChI | InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 |
| InChI Key | PCBSXBYCASFXTM-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CCC1=CC=C(C=C1)OC |
| Molecular Formula | C11H14O2 |
| Wikipedia | anisylacetone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 158.0 |
| 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 I y B o A A B A C I A q B S A 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 A M C A 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 | 26.3 |
| Monoisotopic Mass | 178.099 |
| Exact Mass | 178.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9513 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.9116 |
| P-glycoprotein Substrate | Non-substrate | 0.6378 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8735 |
| Non-inhibitor | 0.8562 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7759 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8528 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7932 |
| CYP450 2D6 Substrate | Non-substrate | 0.7402 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8637 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9672 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9039 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8068 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9275 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8436 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7695 |
| Non-inhibitor | 0.9385 | |
| AMES Toxicity | Non AMES toxic | 0.9655 |
| Carcinogens | Non-carcinogens | 0.8008 |
| Fish Toxicity | High FHMT | 0.8364 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7233 |
| Honey Bee Toxicity | High HBT | 0.8127 |
| Biodegradation | Ready biodegradable | 0.7063 |
| Acute Oral Toxicity | III | 0.9038 |
| Carcinogenicity (Three-class) | Non-required | 0.6502 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8182 | LogS |
| Caco-2 Permeability | 1.7683 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5834 | LD50, mol/kg |
| Fish Toxicity | 0.7071 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3952 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ketone - Ether - 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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire