2-Methyl-3-pentanone
PubChem CID: 11265
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| Compound Synonyms | 2-METHYL-3-PENTANONE, 565-69-5, 2-Methylpentan-3-one, Ethyl isopropyl ketone, 3-Pentanone, 2-methyl-, 4-Methyl-3-pentanone, Isopropyl ethyl ketone, UNII-0R392X5X26, 2-Methyl-3-pentanal, iso-C3H7COC2H5, EINECS 209-288-4, 0R392X5X26, DTXSID2073196, 2Methylpentan3one, 3Pentanone, 2methyl, 2-methyl-pentan-3-one, SCHEMBL43655, 2-Methyl-3-pentanone, 97%, DTXCID1042077, CHEBI:89215, MFCD00009314, AKOS009031606, BS-28922, PD124176, DB-052939, M1249, NS00022391, EN300-19777, 2-Methyl-3-pentanone, purum, >=99.0% (GC), Q5404456, 209-288-4 |
|---|---|
| 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)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isopropyl ethyl ketone (or ethyl isopropyl ketone) is a volatile organic compound. Isopropyl ethyl ketone is an aliphatic ketone used as a reagent in organic chemistry and as a solvent. Isopropyl ethyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143). 2-Methylpentan-3-one is found in corn. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.599 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpentan-3-one |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O |
| Inchi Key | HYTRYEXINDDXJK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2-Methyl-3-pentanal, 2-Methyl-3-pentanone, 2-Methylpentan-3-one, 3-Pentanone, 2-methyl-, 4-Methyl-3-pentanone, Ethyl isopropyl ketone, Iso-C3H7COC2H5, Isopropyl ethyl ketone, iso-C3H7COC2H5, 2-methyl-3-pentanone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Methyl-3-pentanone |
| Kingdom | Organic compounds |
| Exact Mass | 100.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 100.16 |
| 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 |
| Inchi | InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3 |
| Smiles | CCC(=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 2. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165 - 3. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all