1-HYDROXY-4-METHYL-2-PENTANONE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 68113-55-3 |
| JECFA number: | 1952 |
| FEMA number: | 4463 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13294594 |
| IUPAC Name | 1-hydroxy-4-methylpentan-2-one |
| InChI | InChI=1S/C6H12O2/c1-5(2)3-6(8)4-7/h5,7H,3-4H2,1-2H3 |
| InChI Key | ARVGGOVEVYSUPQ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)CO |
| Molecular Formula | C6H12O2 |
| Wikipedia | 1-hydroxy-4-methyl-2-pentanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 76.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A D Q S g g A I C A A A A A g A I A I A Q A A I A A A A A A A A A A A F A A A A A E B I A A A A A Q A A E A A A A A A C A A A A 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 = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 116.084 |
| Exact Mass | 116.084 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9688 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.6206 |
| P-glycoprotein Substrate | Non-substrate | 0.7904 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8303 |
| Non-inhibitor | 0.8365 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9119 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7541 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8501 |
| CYP450 2D6 Substrate | Non-substrate | 0.8660 |
| CYP450 3A4 Substrate | Non-substrate | 0.6262 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7826 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9479 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9087 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9351 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9554 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9863 |
| Non-inhibitor | 0.8884 | |
| AMES Toxicity | Non AMES toxic | 0.9006 |
| Carcinogens | Carcinogens | 0.5700 |
| Fish Toxicity | Low FHMT | 0.8946 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6631 |
| Honey Bee Toxicity | High HBT | 0.6918 |
| Biodegradation | Ready biodegradable | 0.9808 |
| Acute Oral Toxicity | IV | 0.5295 |
| Carcinogenicity (Three-class) | Non-required | 0.7249 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2326 | LogS |
| Caco-2 Permeability | 1.3581 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2725 | LD50, mol/kg |
| Fish Toxicity | 3.8397 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4623 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Alpha-hydroxy ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. |
From ClassyFire