1-Hydroxybutan-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Hydroxybutan-2-one |
| CAS number | 5077-67-8 |
| COE number | 11102 |
| JECFA number | 1717 |
| Flavouring type | substances |
| FL No. | 07.090 |
| 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 | 521300 |
| IUPAC Name | 1-hydroxybutan-2-one |
| InChI | InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 |
| InChI Key | GFAZHVHNLUBROE-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)CO |
| Molecular Formula | C4H8O2 |
| Wikipedia | 1-hydroxy-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.106 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 49.5 |
| 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 C A 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 A A A A A A A Q A A E 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 = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 88.052 |
| Exact Mass | 88.052 |
| XLogP3 | None |
| XLogP3-AA | -0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9270 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5890 |
| P-glycoprotein Substrate | Non-substrate | 0.7505 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8720 |
| Non-inhibitor | 0.9440 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9014 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7318 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8211 |
| CYP450 2D6 Substrate | Non-substrate | 0.8888 |
| CYP450 3A4 Substrate | Non-substrate | 0.7397 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6575 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9444 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8983 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9723 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9423 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9794 |
| Non-inhibitor | 0.9283 | |
| AMES Toxicity | Non AMES toxic | 0.7851 |
| Carcinogens | Carcinogens | 0.5471 |
| Fish Toxicity | Low FHMT | 0.8816 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9676 |
| Honey Bee Toxicity | High HBT | 0.7197 |
| Biodegradation | Ready biodegradable | 0.9790 |
| Acute Oral Toxicity | III | 0.6833 |
| Carcinogenicity (Three-class) | Non-required | 0.7513 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3796 | LogS |
| Caco-2 Permeability | 1.2845 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4741 | LD50, mol/kg |
| Fish Toxicity | 4.0102 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1349 | 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