≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504752277 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504752277 |
| Canonical Smiles | CCC(=O)CC(C)C |
| IUPAC Name | 5-methylhexan-3-one |
| InChIKey | DXVYLFHTJZWTRF-UHFFFAOYSA-N |
| INCHI | 1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3 |
| Isomeric SMILES | CCC(=O)CC(C)C |
| Molecular Weight | 114.19 |
| Beilstein | 1(4)3328 |
| Reaxy-Rn | 1699048 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699048&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These 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. |
| External Descriptors | Oxygenated hydrocarbons |
| Refractive Index | 1.4 |
|---|---|
| Flash Point(°F) | 39°C(lit.) |
| Flash Point(°C) | 39°C(lit.) |
| Boil Point(°C) | 136°C |
| Molecular Weight | 114.190 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 114.104 Da |
| Monoisotopic Mass | 114.104 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 74.500 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
I2320645