2,6-Dimethyl-4-heptanone
PubChem CID: 7958
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| Compound Synonyms | 2,6-Dimethyl-4-heptanone, 2,6-Dimethylheptan-4-one, 108-83-8, DIISOBUTYL KETONE, Isovalerone, Diisobutylketone, Isobutyl ketone, Valerone, Diisobutilchetone, s-Diisopropylacetone, Di-isobutylcetone, DIBK, 4-Heptanone, 2,6-dimethyl-, Diisobutylketon, sym-Diisopropylacetone, 2,6-Dimetil-eptan-4-one, sec-Diisopropyl acetone, 2,6-Dimethyl-heptan-4-on, 2,6-Dimethylheptanone, FEMA No. 3537, NSC 15136, 2,6-dimethyl-heptan-4-one, DiisobutylKetone-13C4, Heptanone, 2,6-dimethyl-, 4-, (iso-C4H9)2CO, V52W30H1BU, DTXSID4025080, CHEBI:89195, NSC-15136, 2,6-Dimethyl-4-heptanone, tech grade, 4-Heptanone,6-dimethyl-, 2, GERMAN), DTXCID905080, Diisobutylketon(DUTCH, GERMAN), Caswell No. 355B, cognac heptanone, Di-isobutylcetone [French], Diisobutilchetone [Italian], CAS-108-83-8, WLN: 1Y1 & 1V1Y1 & 1, CCRIS 6233, HSDB 527, Diisobutylketon [Dutch, German], EINECS 203-620-1, UN1157, 2,6-Dimethyl-4-heptanone (natural), 2,6-Dimetil-eptan-4-one [Italian], BRN 1743163, UNII-V52W30H1BU, 2,6-Dimethyl-heptan-4-on [Dutch,German], AI3-11270, 2,6-Dimethyl-heptan-4-on [Dutch, German], diisopropylacetone, di-isobutyl ketone, di-iso-butyl ketone, MFCD00008940, EC 203-620-1, 2,5-Dimethyl-4-heptanone, Diisobutyl ketone [UN1157] [Flammable liquid], SCHEMBL36990, 4-01-00-03360 (Beilstein Handbook Reference), SYM-DIISOPROPY LACETONE, 2,6 -dimethyl-4 -heptanone, CHEMBL3182186, DIISOBUTYL KETONE [HSDB], FEMA 3537, 2,6-Dimethyl-4-heptanone, 99%, NSC15136, EINECS 271-042-7, Tox21_202406, Tox21_303091, BBL012214, NSC406913, STL163555, 2,6-Dimethyl-4-heptanone, >=99%, AKOS005207129, NSC-406913, UN 1157, NCGC00249221-01, NCGC00256951-01, NCGC00259955-01, VS-03235, 2,6-DIMETHYL-4-HEPTANONE [FHFI], 2,6-Dimethyl-4-heptanone, technical grade, D0733, NS00009940, 2,6-Dimethyl-4-heptanone (diisobutyl ketone), 2,6-Dimethyl-4-heptanone(Diisobutyl Ketone), EN300-19773, F93016, 2,6-Dimethyl-4-heptanone, technical grade, 80%, A801931, Diisobutyl ketone [UN1157] [Flammable liquid], 4-HEPTANONE,2,6-DIMETHYL DIISOBUTYL,KETONE, Q2416556, 4-HEPTANONE,2,6-DIMETHYL DIISOBUTYL,KETONE, InChI=1/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H, 2,6-Dimethylheptan-4-one (sum of 2,6-Dimethyl-4-heptanone & 4,6-Dimethyl-2-heptanone) |
|---|---|
| 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 | CCCC=O)CCC)C)))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.3 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03181 |
| Iupac Name | 2,6-dimethylheptan-4-one |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O |
| Inchi Key | PTTPXKJBFFKCEK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | (iso-C4H9)2CO, 2,5-Dimethyl-4-heptanone, 2,6-dimethyl-4-heptanone (diisobutyl ketone), 2,6-Dimethyl-heptan-4-on, 2,6-Dimethylheptan-4-one, 2,6-Dimethylheptanone, 2,6-Dimetil-eptan-4-one, 4-Heptanone, 2,6-dimethyl-, 4-HEPTANONE,2,6-DIMETHYL DIISOBUTYL,KETONE, C9-Ketones, Di-isobutylcetone, DIBK, Dibutyl ketone, DIIsobutilchetone, Diisobutyl ketone, Diisobutyl ketone [UN1157] [Flammable liquid], DIIsobutylketon, DIIsobutylketone, Diisopropylacetone, FEMA 3537, Heptanone, 2,6-dimethyl-, 4-, Isobutyl ketone, Isovalerone, Ketones, C9-branched, S-dIIsopropylacetone, Sec-dIIsopropyl acetone, SYM-dIIsopropylacetone, Valerone, 2-Methylheptan-4-one, Isobutyl N-propyl ketone, Isobutyl propyl ketone, 6-Methyl-4-heptanone, 2-Methyl-4-heptanone, 2,6-Dimethyl-4-heptanone, DIBC, s-Diisopropylacetone, 2,6-dimethyl-4-heptanone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,6-Dimethyl-4-heptanone |
| Kingdom | Organic compounds |
| Exact Mass | 142.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.24 |
| 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/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3 |
| Smiles | CC(C)CC(=O)CC(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 Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1292