Octan-3-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Octan-3-one |
| CAS number | 106-68-3 |
| COE number | 2042 |
| JECFA number | 290 |
| Flavouring type | substances |
| FL No. | 07.062 |
| 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 | 246728 |
| IUPAC Name | octan-3-one |
| InChI | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 |
| InChI Key | RHLVCLIPMVJYKS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=O)CC |
| Molecular Formula | C8H16O |
| Wikipedia | 3-octanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 76.6 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 A g A A C A A A A A A 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 I A A A A A A A A A A A A A A A E I i I 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 | 17.1 |
| Monoisotopic Mass | 128.12 |
| Exact Mass | 128.12 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9882 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.8766 |
| P-glycoprotein Substrate | Non-substrate | 0.6680 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8320 |
| Non-inhibitor | 0.7768 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8727 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4585 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8589 |
| CYP450 2D6 Substrate | Non-substrate | 0.8439 |
| CYP450 3A4 Substrate | Non-substrate | 0.6531 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6890 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9433 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9502 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9645 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9815 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8752 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8043 |
| Non-inhibitor | 0.7659 | |
| AMES Toxicity | Non AMES toxic | 0.9859 |
| Carcinogens | Carcinogens | 0.6310 |
| Fish Toxicity | High FHMT | 0.7423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8910 |
| Honey Bee Toxicity | High HBT | 0.7254 |
| Biodegradation | Ready biodegradable | 0.8731 |
| Acute Oral Toxicity | III | 0.8455 |
| Carcinogenicity (Three-class) | Non-required | 0.7622 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2537 | LogS |
| Caco-2 Permeability | 1.3709 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5870 | LD50, mol/kg |
| Fish Toxicity | 0.8094 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5873 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire