Hex-1-en-3-one
General Information
| Chemical name | Hex-1-en-3-one |
| CAS number | 1629-60-3 |
| Flavouring type | substances |
| FL No. | 07.161 |
| 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 | 15395 |
| IUPAC Name | hex-1-en-3-one |
| InChI | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3 |
| InChI Key | JTHNLKXLWOXOQK-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)C=C |
| Molecular Formula | C6H10O |
| Wikipedia | 1-hexen-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.145 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 74.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C I A K B S A A A A A A A g A A A I A A E A A E g A A B I A A A A A A A A A g A A A A 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 98.073 |
| Exact Mass | 98.073 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9833 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.8472 |
| P-glycoprotein Substrate | Non-substrate | 0.7314 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7207 |
| Non-inhibitor | 0.8475 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8946 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5713 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8263 |
| CYP450 2D6 Substrate | Non-substrate | 0.8848 |
| CYP450 3A4 Substrate | Non-substrate | 0.6924 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6320 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9330 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9590 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8544 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9562 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7765 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7806 |
| Non-inhibitor | 0.9498 | |
| AMES Toxicity | AMES toxic | 0.7765 |
| Carcinogens | Carcinogens | 0.6413 |
| Fish Toxicity | High FHMT | 0.7858 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8820 |
| Honey Bee Toxicity | High HBT | 0.7846 |
| Biodegradation | Ready biodegradable | 0.8329 |
| Acute Oral Toxicity | III | 0.6806 |
| Carcinogenicity (Three-class) | Non-required | 0.6034 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7674 | LogS |
| Caco-2 Permeability | 1.6766 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1907 | LD50, mol/kg |
| Fish Toxicity | 1.2278 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4257 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Enones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. |
From ClassyFire