3-Decen-2-One
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | 3-Decen-2-One(F06243) |
| 2D Structure | |
| FRCD ID | F06243 |
| CAS Number | 10519-33-2 |
| PubChem CID | 5363233 |
| Formula | C10H18O |
| IUPAC Name | (E)-dec-3-en-2-one |
| InChI Key | JRPDANVNRUIUAB-CMDGGOBGSA-N |
| InChI | InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+ |
| Canonical SMILES | CCCCCCC=CC(=O)C |
| Isomeric SMILES | CCCCCC/C=C/C(=O)C |
| Synonyms |
EINECS 234-059-0
3-Decen-2-one
Heptylidene acetone
10519-33-2
Oenanthylidene acetone
(E)-3-Decen-2-one
UNII-Z22804BQXD
(E)-dec-3-en-2-one
FEMA No. 3532
Z22804BQXD
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| 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'. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 125 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9871 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8779 |
| P-glycoprotein Substrate | Non-substrate | 0.6326 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7901 |
| Inhibitor | 0.5797 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8723 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4105 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8330 |
| CYP450 2D6 Substrate | Non-substrate | 0.8433 |
| CYP450 3A4 Substrate | Non-substrate | 0.6597 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7214 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9502 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9499 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9869 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7092 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7894 |
| Non-inhibitor | 0.8351 | |
| AMES Toxicity | Non AMES toxic | 0.9707 |
| Carcinogens | Carcinogens | 0.6101 |
| Fish Toxicity | High FHMT | 0.9442 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9976 |
| Honey Bee Toxicity | High HBT | 0.7762 |
| Biodegradation | Ready biodegradable | 0.7915 |
| Acute Oral Toxicity | III | 0.7212 |
| Carcinogenicity (Three-class) | Non-required | 0.6868 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7437 | LogS |
| Caco-2 Permeability | 1.4047 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5290 | LD50, mol/kg |
| Fish Toxicity | -0.0624 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6538 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.1* | 10/05/2017 | |
| Citrus fruits | 0110000 | European Union | 0.1* | 10/05/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.1* | 10/05/2017 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.1* | 10/05/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.1* | 10/05/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.1* | 10/05/2017 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.1* | 10/05/2017 | |
| Others (2) | 0110990 | European Union | 0.1* | 10/05/2017 | |
| Tree nuts | 0120000 | European Union | 0.1* | 10/05/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.1* | 10/05/2017 | |
| Brazil nuts | 0120020 | European Union | 0.1* | 10/05/2017 | |
| Cashew nuts | 0120030 | European Union | 0.1* | 10/05/2017 | |
| Chestnuts | 0120040 | European Union | 0.1* | 10/05/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.1* | 10/05/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.1* | 10/05/2017 | |
| Macadamias | 0120070 | European Union | 0.1* | 10/05/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.1* | 10/05/2017 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.1* | 10/05/2017 | |
| Pistachios | 0120100 | European Union | 0.1* | 10/05/2017 | |
| Walnuts | 0120110 | European Union | 0.1* | 10/05/2017 |