2-METHYLBUTYRALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYLBUTYRALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 96-17-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7284 |
| IUPAC Name | 2-methylbutanal |
| InChI | InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 |
| InChI Key | BYGQBDHUGHBGMD-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C=O |
| Molecular Formula | C5H10O |
| Wikipedia | 2-methylbutyraldehyde |
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 | 41.2 |
| 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 | 1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9871 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.8324 |
| P-glycoprotein Substrate | Non-substrate | 0.7814 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9342 |
| Non-inhibitor | 0.9204 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9421 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4315 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8375 |
| CYP450 2D6 Substrate | Non-substrate | 0.9006 |
| CYP450 3A4 Substrate | Non-substrate | 0.7780 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7772 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9546 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9479 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9614 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9872 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9134 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9543 |
| Non-inhibitor | 0.9616 | |
| AMES Toxicity | Non AMES toxic | 0.9487 |
| Carcinogens | Carcinogens | 0.8027 |
| Fish Toxicity | High FHMT | 0.6612 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9521 |
| Honey Bee Toxicity | High HBT | 0.7885 |
| Biodegradation | Ready biodegradable | 0.7669 |
| Acute Oral Toxicity | III | 0.6414 |
| Carcinogenicity (Three-class) | Non-required | 0.6277 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2743 | LogS |
| Caco-2 Permeability | 1.6181 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1602 | LD50, mol/kg |
| Fish Toxicity | 1.3088 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4353 | 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 | Short-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. |
From ClassyFire