3-Octanone
PubChem CID: 246728
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| Compound Synonyms | 3-Octanone, Octan-3-one, 106-68-3, Ethyl amyl ketone, Ethyl pentyl ketone, Amyl ethyl ketone, n-Octanone-3, Ethyl n-pentyl ketone, Ethyl n-amyl ketone, 3-Oxooctane, 3-Octanone (natural), FEMA No. 2803, Ethyl n-amylketone, n-AMYL ETHYL KETONE, NSC 60161, HSDB 5371, EAK, EINECS 203-423-0, BRN 1700021, CCRIS 8808, DTXSID3041954, CHEBI:80946, AI3-36116, MFCD00009515, NSC-60161, UNII-79173B4107, OCTANONE, 3-, DTXCID1021954, 79173B4107, 2-Heptanone, methyl-, UN2271, 1-ethyl hexanal, 3-octanon, octane-3-one, octan-6-one, 3-OCTANONE [MI], 3-Octanone, >=98%, SCHEMBL5593, 3-OCTANONE [FHFI], 3-OCTANONE [HSDB], Ethyl amyl ketone [UN2271] [Flammable liquid], WLN: 5V2, 3-Octanone, analytical standard, 3-Octanone, >=98%, FG, CHEMBL2269087, FEMA 2803, NSC60161, Tox21_301208, BBL011431, LMFA12000055, STL146538, AKOS005720776, NCGC00248338-01, NCGC00255105-01, CAS-106-68-3, VS-02948, 3-Octanone, natural (US), >=97%, FG, NS00011968, O0122, C17145, EN300-396111, A801482, Ethyl amyl ketone [UN2271] [Flammable liquid], Q18349104, 106-68-3(3-octanone), 541-85-5(5-methyl-3-heptanone), 203-423-0 |
|---|---|
| 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 | CCCCCC=O)CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Ethyl pentyl ketone, also known as 3-oxooctane or eak, 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, ethyl pentyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Ethyl pentyl ketone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl pentyl ketone is a sweet, butter, and fresh tasting compound and can be found in a number of food items such as rosemary, hyssop, spearmint, and rocket salad (sspecies), which makes ethyl pentyl ketone a potential biomarker for the consumption of these food products. Ethyl pentyl ketone can be found primarily in feces and saliva. Ethyl pentyl ketone exists in all eukaryotes, ranging from yeast to humans. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19838 |
| Iupac Name | octan-3-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHLVCLIPMVJYKS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -1.7 |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Logd | 2.323 |
| Synonyms | 3-Oxooctane, Amyl ethyl ketone, EAK, Ethyl amyl ketone, Ethyl N-amyl ketone, Ethyl N-pentyl ketone, N-Amyl ethyl ketone, Octan-3-one, 3-Octanon, 3-Octanone, Ethyl N-amylketone, FEMA 2803, N-Octanone-3, Ethyl pentyl ketone, (+)-octan-3-one, 3-octanone, ethyl n-amylketone, octan-3- one, octan-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Octanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7728329999999999 |
| Inchi | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 |
| Smiles | CCCCCC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
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