4-Methoxybenzaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Methoxybenzaldehyde |
| CAS number | 123-11-5 |
| COE number | 103 |
| JECFA number | 878 |
| Flavouring type | substances |
| FL No. | 05.015 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31244 |
| IUPAC Name | 4-methoxybenzaldehyde |
| InChI | InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 |
| InChI Key | ZRSNZINYAWTAHE-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)C=O |
| Molecular Formula | C8H8O2 |
| Wikipedia | p-anisaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.15 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 104.0 |
| 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 I y B o A A B A C I A i h S g A A C C A A k I A A I i A E G C M g M J j K E N R q A M S A k w B E I q Y e I z A D 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 | 136.052 |
| Exact Mass | 136.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9073 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9234 |
| P-glycoprotein Substrate | Non-substrate | 0.7393 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9100 |
| Non-inhibitor | 0.9398 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8373 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8908 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7764 |
| CYP450 2D6 Substrate | Non-substrate | 0.8522 |
| CYP450 3A4 Substrate | Non-substrate | 0.6454 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7703 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9598 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9765 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7382 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9578 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8301 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8824 |
| Non-inhibitor | 0.9712 | |
| AMES Toxicity | Non AMES toxic | 0.9407 |
| Carcinogens | Non-carcinogens | 0.7956 |
| Fish Toxicity | High FHMT | 0.6898 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9719 |
| Honey Bee Toxicity | High HBT | 0.8638 |
| Biodegradation | Ready biodegradable | 0.8804 |
| Acute Oral Toxicity | III | 0.9029 |
| Carcinogenicity (Three-class) | Warning | 0.4880 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6215 | LogS |
| Caco-2 Permeability | 1.7591 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8912 | LD50, mol/kg |
| Fish Toxicity | 1.7639 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0746 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzaldehyde - Anisole - Aryl-aldehyde - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
From ClassyFire