4-Hydroxy-4-methylpentan-2-one
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | 4-Hydroxy-4-methylpentan-2-one |
| CAS number | 123-42-2 |
| Flavouring type | substances |
| FL No. | 07.165 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31256 |
| IUPAC Name | 4-hydroxy-4-methylpentan-2-one |
| InChI | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
| InChI Key | SWXVUIWOUIDPGS-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC(C)(C)O |
| Molecular Formula | C6H12O2 |
| Wikipedia | diacetone alcohol |
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 | 2 |
| Complexity | 94.7 |
| 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 E S A g A A C A A A A A g A I A I A Q A A A A A A A A A A A A A A E A A A A A A B Y A A A A A Q A A E I A A A A A A 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 | -0.2 |
| 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+ | 0.9806 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.6486 |
| P-glycoprotein Substrate | Non-substrate | 0.7046 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8366 |
| Non-inhibitor | 0.8442 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9552 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7063 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8208 |
| CYP450 2D6 Substrate | Non-substrate | 0.8803 |
| CYP450 3A4 Substrate | Non-substrate | 0.5772 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8515 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9285 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9141 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9380 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9594 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9826 |
| Non-inhibitor | 0.9532 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.7373 |
| Fish Toxicity | Low FHMT | 0.6359 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8616 |
| Honey Bee Toxicity | High HBT | 0.8043 |
| Biodegradation | Not ready biodegradable | 0.5952 |
| Acute Oral Toxicity | III | 0.8921 |
| Carcinogenicity (Three-class) | Non-required | 0.6252 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3957 | LogS |
| Caco-2 Permeability | 1.3484 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6951 | LD50, mol/kg |
| Fish Toxicity | 3.0788 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5757 | 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 | Beta-hydroxy ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy ketone - Tertiary alcohol - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. |
From ClassyFire