BUTYRALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BUTYRALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 123-72-8 |
| Regnum |
175.105 176.170 172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 261 |
| IUPAC Name | butanal |
| InChI | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 |
| InChI Key | ZTQSAGDEMFDKMZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC=O |
| Molecular Formula | C4H8O |
| Wikipedia | butyraldehyde |
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 | 2 |
| Complexity | 24.8 |
| 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 C A 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 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 |
| 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+ | 0.9852 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.8524 |
| P-glycoprotein Substrate | Non-substrate | 0.7680 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9122 |
| Non-inhibitor | 0.9509 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9167 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3901 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8074 |
| CYP450 2D6 Substrate | Non-substrate | 0.8948 |
| CYP450 3A4 Substrate | Non-substrate | 0.7517 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5214 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9500 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9682 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9439 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9840 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9079 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8631 |
| Non-inhibitor | 0.9541 | |
| AMES Toxicity | Non AMES toxic | 0.8131 |
| Carcinogens | Carcinogens | 0.6533 |
| Fish Toxicity | Low FHMT | 0.5951 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7317 |
| Biodegradation | Ready biodegradable | 0.8545 |
| Acute Oral Toxicity | III | 0.8753 |
| Carcinogenicity (Three-class) | Non-required | 0.6426 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0726 | LogS |
| Caco-2 Permeability | 1.6810 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4934 | LD50, mol/kg |
| Fish Toxicity | 1.3236 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4769 | 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