≥98% 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 | 504756536 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504756536 |
| Canonical Smiles | CCCC(C)C(=O)C |
| IUPAC Name | 3-methylhexan-2-one |
| InChIKey | GYWYASONLSQZBB-UHFFFAOYSA-N |
| INCHI | 1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3 |
| Isomeric SMILES | CCCC(C)C(=O)C |
| Molecular Weight | 114.19 |
| Beilstein | 1(3)2863 |
| Reaxy-Rn | 1699585 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699585&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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H2314470 | Certificate of Analysis | Jul 20, 2023 | M158798 |
| H2314471 | Certificate of Analysis | Jul 20, 2023 | M158798 |
| H2314472 | Certificate of Analysis | Jul 20, 2023 | M158798 |
| H2314473 | Certificate of Analysis | Jul 20, 2023 | M158798 |
| H2314474 | Certificate of Analysis | Jul 20, 2023 | M158798 |
| H2314475 | Certificate of Analysis | Jul 20, 2023 | M158798 |
| x_refractive_index | 1.41 |
|---|---|
| x_flash_point_drop_fahrenheit | 38°C(lit.) |
| x_flash_point_drop_centigrade | 38°C(lit.) |
| x_boil_point_char | 145°C(lit.) |
| Molecular Weight | 114.190 g/mol |
| XLogP3 | 1.900 |
| 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 | 76.500 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
