2,4-Dimethylbenzaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,4-Dimethylbenzaldehyde |
| CAS number | 15764-16-6 |
| JECFA number | 869 |
| Flavouring type | substances |
| FL No. | 05.110 |
| 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 | 61814 |
| IUPAC Name | 2,4-dimethylbenzaldehyde |
| InChI | InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3 |
| InChI Key | GISVICWQYMUPJF-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1)C=O)C |
| Molecular Formula | C9H10O |
| Wikipedia | 2,4-dimethylbenzaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.178 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 120.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 C g m A I y A I A A A A C I A i h S g A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i M C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 134.073 |
| Exact Mass | 134.073 |
| 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+ | 0.9865 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.9347 |
| P-glycoprotein Substrate | Non-substrate | 0.7585 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9336 |
| Non-inhibitor | 0.9902 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8889 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7616 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7880 |
| CYP450 2D6 Substrate | Non-substrate | 0.8972 |
| CYP450 3A4 Substrate | Non-substrate | 0.7479 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5398 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9408 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8729 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9567 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7725 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9481 |
| Non-inhibitor | 0.9573 | |
| AMES Toxicity | Non AMES toxic | 0.8962 |
| Carcinogens | Non-carcinogens | 0.5879 |
| Fish Toxicity | High FHMT | 0.8009 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9973 |
| Honey Bee Toxicity | High HBT | 0.6474 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.8980 |
| Carcinogenicity (Three-class) | Non-required | 0.7063 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7767 | LogS |
| Caco-2 Permeability | 2.1255 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4870 | LD50, mol/kg |
| Fish Toxicity | 1.2997 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2848 | 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 | M-xylene - Xylene - Benzoyl - Benzaldehyde - Aryl-aldehyde - 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