Butyl 4-oxovalerate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Butyl 4-oxovalerate |
| CAS number | 2052-15-5 |
| COE number | 374 |
| JECFA number | 608 |
| Flavouring type | substances |
| FL No. | 09.436 |
| 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 | 16331 |
| IUPAC Name | butyl 4-oxopentanoate |
| InChI | InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 |
| InChI Key | ISBWNEKJSSLXOD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)CCC(=O)C |
| Molecular Formula | C9H16O3 |
| Wikipedia | butyl levulinate |
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 | 7 |
| Complexity | 152.0 |
| 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 C A 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 I A A A A C A A A E A A A A A A C L 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 | 172.11 |
| Exact Mass | 172.11 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| 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+ | 0.9674 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.7227 |
| P-glycoprotein Substrate | Non-substrate | 0.6607 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7971 |
| Non-inhibitor | 0.8077 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8725 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8745 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8788 |
| CYP450 2D6 Substrate | Non-substrate | 0.8913 |
| CYP450 3A4 Substrate | Non-substrate | 0.6449 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6402 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8742 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9322 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8865 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9288 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8447 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9221 |
| Non-inhibitor | 0.8926 | |
| AMES Toxicity | Non AMES toxic | 0.9779 |
| Carcinogens | Carcinogens | 0.5132 |
| Fish Toxicity | High FHMT | 0.8840 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9416 |
| Honey Bee Toxicity | High HBT | 0.7437 |
| Biodegradation | Ready biodegradable | 0.9598 |
| Acute Oral Toxicity | III | 0.8201 |
| Carcinogenicity (Three-class) | Non-required | 0.6515 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7111 | LogS |
| Caco-2 Permeability | 0.9945 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5058 | LD50, mol/kg |
| Fish Toxicity | 1.0865 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4098 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Gamma-keto acid - Fatty acid ester - Fatty acyl - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
From ClassyFire