3-Methylbutanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Methylbutanal |
| CAS number | 590-86-3 |
| COE number | 94 |
| JECFA number | 258 |
| Flavouring type | substances |
| FL No. | 05.006 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11552 |
| IUPAC Name | 3-methylbutanal |
| InChI | InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 |
| InChI Key | YGHRJJRRZDOVPD-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC=O |
| Molecular Formula | C5H10O |
| Wikipedia | isovaleraldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.134 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 39.2 |
| 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 A A A A A A A A A A A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 86.073 |
| Exact Mass | 86.073 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9889 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.7767 |
| P-glycoprotein Substrate | Non-substrate | 0.7893 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9299 |
| Non-inhibitor | 0.9721 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9317 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5513 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8214 |
| CYP450 2D6 Substrate | Non-substrate | 0.8867 |
| CYP450 3A4 Substrate | Non-substrate | 0.7033 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8031 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9570 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9537 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9543 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9796 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9491 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9549 |
| Non-inhibitor | 0.9604 | |
| AMES Toxicity | Non AMES toxic | 0.9408 |
| Carcinogens | Carcinogens | 0.7505 |
| Fish Toxicity | High FHMT | 0.6982 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8798 |
| Honey Bee Toxicity | High HBT | 0.7681 |
| Biodegradation | Ready biodegradable | 0.7069 |
| Acute Oral Toxicity | IV | 0.5488 |
| Carcinogenicity (Three-class) | Non-required | 0.6782 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7837 | LogS |
| Caco-2 Permeability | 1.4889 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2180 | LD50, mol/kg |
| Fish Toxicity | 1.1737 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6510 | 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 - Short-chain aldehyde - 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