p-Anisyl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | p-Anisyl formate |
| CAS number | 122-91-8 |
| COE number | 354 |
| JECFA number | 872 |
| Flavouring type | substances |
| FL No. | 09.087 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90%; secondary component 8% anisyl alcohol |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61054 |
| IUPAC Name | (4-methoxyphenyl)methyl formate |
| InChI | InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3 |
| InChI Key | XPDORSROGAZEGY-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)COC=O |
| Molecular Formula | C9H10O3 |
| Wikipedia | anisyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.176 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 128.0 |
| 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 g m A M y D o A A B A C I A i B C i A A C C A A g I A A I i A A G C I g M J i K E M R q A 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 | 166.063 |
| Exact Mass | 166.063 |
| 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+ | 0.8722 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.8846 |
| P-glycoprotein Substrate | Non-substrate | 0.7253 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9196 |
| Non-inhibitor | 0.8923 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7888 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9349 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7884 |
| CYP450 2D6 Substrate | Non-substrate | 0.8880 |
| CYP450 3A4 Substrate | Non-substrate | 0.6500 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7408 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9531 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9757 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8842 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9796 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7622 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9259 |
| Non-inhibitor | 0.9766 | |
| AMES Toxicity | Non AMES toxic | 0.9008 |
| Carcinogens | Non-carcinogens | 0.8183 |
| Fish Toxicity | High FHMT | 0.7110 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9402 |
| Honey Bee Toxicity | High HBT | 0.8428 |
| Biodegradation | Ready biodegradable | 0.9250 |
| Acute Oral Toxicity | III | 0.8573 |
| Carcinogenicity (Three-class) | Non-required | 0.5893 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0403 | LogS |
| Caco-2 Permeability | 1.2456 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7735 | LD50, mol/kg |
| Fish Toxicity | 1.0535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0732 | 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 - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - 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