≥95% 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488188681 |
|---|---|
| 정식 스마일 | CCCC(=O)C(C)(C)C |
| IUPAC Name | 2,2-dimethylhexan-3-one |
| InChIKey | PYCHXHVFOZBVEY-UHFFFAOYSA-N |
| INCHI | 1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3 |
| 이성체 SMILES | CCCC(=O)C(C)(C)C |
| 분자량 | 128.2 |
| Reaxy-Rn | 1744175 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744175&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 |
| 분류 | 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 |
| 설명 | 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 | Not available |
| 분자량 | 128.210 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 128.12 Da |
| Monoisotopic Mass | 128.12 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 97.600 |
| 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 |
| 1. Xiaomei Chen, Panpan Wu, Shuwei Wang, Jie Sun, Haitao Chen. (2025) Identification of Key Aroma-Active Compounds in Commercial Coffee Using GC-O/AEDA and OAV Analysis. Foods, 14 (18): (3192). [PMID:41008165] [10.3390/foods14183192] |
H2528070