Isobutyl acetoacetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isobutyl acetoacetate |
| CAS number | 7779-75-1 |
| COE number | 242 |
| JECFA number | 597 |
| Flavouring type | substances |
| FL No. | 09.404 |
| 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 | 522677 |
| IUPAC Name | 2-methylpropyl 3-oxobutanoate |
| InChI | InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3 |
| InChI Key | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)CC(=O)C |
| Molecular Formula | C8H14O3 |
| Wikipedia | isobutyl acetoacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 149.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 A A A A A A A A A A A A A G g A A A A A A D Q S g g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B Q I A A A C A A A E 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 = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 158.094 |
| Exact Mass | 158.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9740 |
| Human Intestinal Absorption | HIA+ | 0.9918 |
| Caco-2 Permeability | Caco2+ | 0.5748 |
| P-glycoprotein Substrate | Non-substrate | 0.7321 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7109 |
| Non-inhibitor | 0.8274 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9225 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9127 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8695 |
| CYP450 2D6 Substrate | Non-substrate | 0.9021 |
| CYP450 3A4 Substrate | Non-substrate | 0.6117 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8623 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8533 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9467 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8463 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9228 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8769 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9699 |
| Non-inhibitor | 0.9494 | |
| AMES Toxicity | Non AMES toxic | 0.8975 |
| Carcinogens | Carcinogens | 0.7026 |
| Fish Toxicity | High FHMT | 0.8094 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5601 |
| Honey Bee Toxicity | High HBT | 0.8066 |
| Biodegradation | Ready biodegradable | 0.8484 |
| Acute Oral Toxicity | III | 0.7484 |
| Carcinogenicity (Three-class) | Warning | 0.4807 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8497 | LogS |
| Caco-2 Permeability | 0.9439 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4643 | LD50, mol/kg |
| Fish Toxicity | 1.2843 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2777 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
From ClassyFire