5-Methyl-2-hexanone
PubChem CID: 8034
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| Compound Synonyms | 5-METHYL-2-HEXANONE, 110-12-3, 5-Methylhexan-2-one, 2-Hexanone, 5-methyl-, Isopentyl methyl ketone, Isoamyl methyl ketone, Methyl isoamyl ketone, MIAK, Isobutylacetone, 2-Methyl-5-hexanone, Ketone, methyl isoamyl, Methyl isopentyl ketone, (CH3)2CHCH2CH2COCH3, HSDB 2885, EINECS 203-737-8, UN2302, UNII-6O4A4A5F28, BRN 0506163, 2-hexanone-5-methyl, DTXSID5021914, methyl iso-amyl ketone, 3-Methylbutyl methyl ketone, DTXCID801914, CHEBI:88432, METHYL-2-HEXANONE, 5-, EC 203-737-8, 6O4A4A5F28, 4-01-00-03329 (Beilstein Handbook Reference), 5-METHYL-2-HEXANONE [HSDB], MFCD00008950, UN 2302, 5-Methyl-2-hexanone, 99%, CAS-110-12-3, 5-Methyl-hexan-2-one, methylhexanone, 2Methyl5hexanone, 5Methyl2hexanone, 5Methylhexan2one, methylisoamyl ketone, 2Hexanone, 5methyl, methyl isopentyl keton, SCHEMBL35996, CHEMBL45354, 5-Methylhexan-2-one [UN2302] [Flammable liquid], Tox21_201346, Tox21_302906, LMFA12000037, Methyl isoamyl ketone (ACGIH:OSHA), AKOS000119819, NCGC00249030-01, NCGC00256572-01, NCGC00258898-01, DB-040899, I0087, NS00010079, EN300-19620, Q2152381, 5-Methylhexan-2-one [UN2302] [Flammable liquid] |
|---|---|
| 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 | CCCCC=O)C))))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma. 5-Methyl-2-hexanone is found in many foods, some of which are eggs, animal foods, fruits, and tea. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | 5-methylhexan-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFWSICBKRCICMR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.575 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 2.202 |
| Synonyms | (CH3)2CHCH2CH2COCH3, 2-Hexanone-5-methyl, 2-Hexanone, 5-methyl-, 2-Methyl-5-Hexanone, 5-Methylhexan-2-one, 5-Methylhexan-2-one [UN2302] [Flammable liquid], Isoamyl methyl ketone, Isobutylacetone, Isopentyl methyl ketone, Ketone, methyl isoamyl, Methyl isoamyl ketone, Methyl isopentyl ketone, MIAK, (CH3)2chch2ch2coch3, 2-Methyl-5-hexanone, 5-methyl-2-hexanone, methyl isoamyl ketone, methylisoamyl ketone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 5-Methyl-2-hexanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 114.19 |
| 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 | -1.5343655999999999 |
| Inchi | InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3 |
| Smiles | CC(C)CCC(=O)C |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 4. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all