ISOBUTYRALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-METHYLPROPANAL |
| CAS number: | 78-84-2 |
| COE number: | 92 |
| JECFA number: | 252 |
| FEMA number: | 2220 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | NR |
| Report: | TRS 884-JECFA 49/37 |
| Tox Monograph: | FAS 40-JECFA 49/189 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/140 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6561 |
| IUPAC Name | 2-methylpropanal |
| InChI | InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 |
| InChI Key | AMIMRNSIRUDHCM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C=O |
| Molecular Formula | C4H8O |
| Wikipedia | isobutyraldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 72.107 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 30.6 |
| 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 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 72.058 |
| Exact Mass | 72.058 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9823 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.7480 |
| P-glycoprotein Substrate | Non-substrate | 0.8044 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9612 |
| Non-inhibitor | 0.9834 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9324 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4905 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8156 |
| CYP450 2D6 Substrate | Non-substrate | 0.9154 |
| CYP450 3A4 Substrate | Non-substrate | 0.7321 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8817 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9616 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9677 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9719 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9877 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9518 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9745 |
| Non-inhibitor | 0.9705 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.7232 |
| Fish Toxicity | High FHMT | 0.5925 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7887 |
| Honey Bee Toxicity | High HBT | 0.8018 |
| Biodegradation | Ready biodegradable | 0.7175 |
| Acute Oral Toxicity | III | 0.7525 |
| Carcinogenicity (Three-class) | Non-required | 0.7285 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0282 | LogS |
| Caco-2 Permeability | 1.5568 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4532 | LD50, mol/kg |
| Fish Toxicity | 1.8333 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4854 | 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