3-Pentanone
PubChem CID: 7288
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| Compound Synonyms | 3-PENTANONE, Pentan-3-one, Diethyl ketone, 96-22-0, Ethyl ketone, Dimethylacetone, Methacetone, Propione, Metacetone, Pentanone-3, Diethylcetone, DIETHYLKETONE, Ethyl propionyl, NSC 8653, HSDB 5301, UNII-9SLZ98M9NK, EINECS 202-490-3, UN1156, 1-pentan-3-one, 1,3-Dimethylacetone, DTXSID6021820, CHEBI:87755, AI3-24337, NSC-8653, DIETHYL KETONE [MI], 3-PENTANONE [HSDB], 9SLZ98M9NK, DTXCID301820, DEK, (C2H5)2CO, EC 202-490-3, UN 1156, Diethylcetone [French], dimethyl acetone, diethylketon, 3pentanone, di-ethyl ketone, Pentanone3, 3-pentanon, 3-penta none, ethyl ethyl ketone, MFCD00009320, Diethyl ketone (ACGIH), ZED 2EK, 3-Pentanone, >=99%, CHEMBL45315, WLN: 2V2, 3-Pentanone, analytical standard, 3-Pentanone, for HPLC, 96%, NSC8653, Tox21_200677, BBL027755, LMFA12000001, STL281851, AKOS000119714, CAS-96-22-0, 3-Pentanone, ReagentPlus(R), >=99%, NCGC00166068-01, NCGC00166068-02, NCGC00258231-01, 3-Pentanone 100 microg/mL in Acetonitrile, NS00005016, P0061, EN300-20108, Diethyl ketone [UN1156] [Flammable liquid], 3-Pentanone, ReagentPlus(R), >=99.0% (GC), A845564, Q223112, F0001-2290, Z104476878 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCC=O)CC |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-pentanone, also known as diethyl ketone or ethyl propionyl, is a member of the class of compounds known as ketones. Ketones 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. Thus, 3-pentanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-pentanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-pentanone is an acetone and ethereal tasting compound and can be found in a number of food items such as strawberry guava, ceylon cinnamon, beech nut, and pak choy, which makes 3-pentanone a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 41.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, Q9F4F7, O97447, P11473, P27695 |
| Iupac Name | pentan-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT50 |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDPIMTJIUBPUKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | 0.06 |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Logd | -0.315 |
| Synonyms | 1,3-Dimethylacetone, 3-Pentanone, DEK, Diethyl ketone, Diethylcetone, Diethylketone, Dimethylacetone, Ethyl ketone, Ethyl propionyl, Metacetone, Methacetone, Pentanone-3, Propione, diethyl ketone, pentan-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Pentanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 86.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.8657308 |
| Inchi | InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 |
| Smiles | CCC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.956189 - 4. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 5. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608 - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608 - 9. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all