4-Methylpentanal
General Information
| Chemical name | 4-Methylpentanal |
| CAS number | 1119-16-0 |
| COE number | 10369 |
| Flavouring type | substances |
| FL No. | 05.166 |
| 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 | 129 |
| IUPAC Name | 4-methylpentanal |
| InChI | InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 |
| InChI Key | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCC=O |
| Molecular Formula | C6H12O |
| Wikipedia | 4-methylpentanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.161 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 48.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C A A A A A A A I A A g Q g A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A A I A A A 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 A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 100.089 |
| Exact Mass | 100.089 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9898 |
| Human Intestinal Absorption | HIA+ | 0.9899 |
| Caco-2 Permeability | Caco2+ | 0.8378 |
| P-glycoprotein Substrate | Non-substrate | 0.7194 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9312 |
| Non-inhibitor | 0.9643 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8916 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4745 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7996 |
| CYP450 2D6 Substrate | Non-substrate | 0.8419 |
| CYP450 3A4 Substrate | Non-substrate | 0.6475 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6610 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9630 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9694 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9628 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9895 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9568 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9279 |
| Non-inhibitor | 0.9520 | |
| AMES Toxicity | Non AMES toxic | 0.9243 |
| Carcinogens | Carcinogens | 0.6090 |
| Fish Toxicity | High FHMT | 0.7881 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7738 |
| Honey Bee Toxicity | High HBT | 0.7338 |
| Biodegradation | Ready biodegradable | 0.7839 |
| Acute Oral Toxicity | III | 0.8595 |
| Carcinogenicity (Three-class) | Non-required | 0.7574 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4594 | LogS |
| Caco-2 Permeability | 1.6330 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3691 | LD50, mol/kg |
| Fish Toxicity | 1.1381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7591 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
From ClassyFire