3-Hydroxy-2-octanone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Hydroxy-2-octanone |
| CAS number | 37160-77-3 |
| Flavouring type | substances |
| FL No. | 07.238 |
| 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 | 6428543 |
| IUPAC Name | 3-hydroxyoctan-2-one |
| InChI | InChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3 |
| InChI Key | QWEHQNZGVUHHME-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(C(=O)C)O |
| Molecular Formula | C8H16O2 |
| Wikipedia | 3-hydroxy-2-octanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.214 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 99.4 |
| 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 C A A A C B 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 G I y I C 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 | 144.115 |
| Exact Mass | 144.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9734 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.8126 |
| P-glycoprotein Substrate | Non-substrate | 0.5528 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8472 |
| Non-inhibitor | 0.7668 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9266 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6730 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8287 |
| CYP450 2D6 Substrate | Non-substrate | 0.8653 |
| CYP450 3A4 Substrate | Non-substrate | 0.5905 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6488 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8867 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9133 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8877 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9283 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8967 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9669 |
| Non-inhibitor | 0.7404 | |
| AMES Toxicity | Non AMES toxic | 0.9444 |
| Carcinogens | Non-carcinogens | 0.5654 |
| Fish Toxicity | High FHMT | 0.5108 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9671 |
| Honey Bee Toxicity | High HBT | 0.6685 |
| Biodegradation | Ready biodegradable | 0.8857 |
| Acute Oral Toxicity | III | 0.8327 |
| Carcinogenicity (Three-class) | Non-required | 0.7216 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8277 | LogS |
| Caco-2 Permeability | 1.4916 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5778 | LD50, mol/kg |
| Fish Toxicity | 2.4618 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2891 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Monosaccharide - Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire