ISOAMYL ACETOACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOAMYL ACETOACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2308-18-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61296 |
| IUPAC Name | 3-methylbutyl 3-oxobutanoate |
| InChI | InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3 |
| InChI Key | XHRGPLDMNNGHCX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)CC(=O)C |
| Molecular Formula | C9H16O3 |
| Wikipedia | isoamyl acetoacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.224 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 161.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 | 43.4 |
| Monoisotopic Mass | 172.11 |
| Exact Mass | 172.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9697 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.6326 |
| P-glycoprotein Substrate | Non-substrate | 0.6717 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7646 |
| Non-inhibitor | 0.6038 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8649 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8989 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8640 |
| CYP450 2D6 Substrate | Non-substrate | 0.8811 |
| CYP450 3A4 Substrate | Non-substrate | 0.5738 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7874 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7892 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9542 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8387 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9494 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9097 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9290 |
| Non-inhibitor | 0.9314 | |
| AMES Toxicity | Non AMES toxic | 0.9097 |
| Carcinogens | Carcinogens | 0.5561 |
| Fish Toxicity | High FHMT | 0.9489 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9889 |
| Honey Bee Toxicity | High HBT | 0.7860 |
| Biodegradation | Ready biodegradable | 0.8646 |
| Acute Oral Toxicity | III | 0.7104 |
| Carcinogenicity (Three-class) | Non-required | 0.5701 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1535 | LogS |
| Caco-2 Permeability | 1.0352 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3873 | LD50, mol/kg |
| Fish Toxicity | 0.7890 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7815 | 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