p-Anisyl butyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | p-Anisyl butyrate |
| CAS number | 6963-56-0 |
| COE number | 286 |
| JECFA number | 875 |
| Flavouring type | substances |
| FL No. | 09.058 |
| 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 | 243675 |
| IUPAC Name | (4-methoxyphenyl)methyl butanoate |
| InChI | InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 |
| InChI Key | MEPOOZLETHNMSR-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OCC1=CC=C(C=C1)OC |
| Molecular Formula | C12H16O3 |
| Wikipedia | anisyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.257 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 g m A I 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 E G C I g M J j K E M R q C M C A k w B E I q A e A 4 C w 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 | 35.5 |
| Monoisotopic Mass | 208.11 |
| Exact Mass | 208.11 |
| 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+ | 0.8867 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8694 |
| P-glycoprotein Substrate | Non-substrate | 0.6087 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8361 |
| Non-inhibitor | 0.8590 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7903 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8843 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8591 |
| CYP450 2D6 Substrate | Non-substrate | 0.8292 |
| CYP450 3A4 Substrate | Non-substrate | 0.5161 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7512 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8863 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6253 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9057 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7415 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8158 |
| Non-inhibitor | 0.8760 | |
| AMES Toxicity | Non AMES toxic | 0.9491 |
| Carcinogens | Non-carcinogens | 0.8234 |
| Fish Toxicity | High FHMT | 0.9078 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9929 |
| Honey Bee Toxicity | High HBT | 0.7959 |
| Biodegradation | Ready biodegradable | 0.8265 |
| Acute Oral Toxicity | III | 0.7752 |
| Carcinogenicity (Three-class) | Non-required | 0.6157 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6252 | LogS |
| Caco-2 Permeability | 1.3734 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8218 | LD50, mol/kg |
| Fish Toxicity | 0.7319 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8330 | 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 - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - 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