≥97%(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 | 488183476 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488183476 |
| Canonical Smiles | CC(C)CCOC(=O)CC(=O)C |
| IUPAC Name | 3-methylbutyl 3-oxobutanoate |
| InChIKey | XHRGPLDMNNGHCX-UHFFFAOYSA-N |
| INCHI | 1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3 |
| Isomeric SMILES | CC(C)CCOC(=O)CC(=O)C |
| Molecular Weight | 172.22 |
| Reaxy-Rn | 1763958 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1763958&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 acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D23081204 | Certificate of Analysis | Feb 21, 2023 | I157526 |
| D23081205 | Certificate of Analysis | Feb 21, 2023 | I157526 |
| D23081212 | Certificate of Analysis | Feb 21, 2023 | I157526 |
| D23081704 | Certificate of Analysis | Feb 21, 2023 | I157526 |
| B2315086 | Certificate of Analysis | Oct 12, 2022 | I157526 |
| B2315088 | Certificate of Analysis | Oct 12, 2022 | I157526 |
| Flash Point(°F) | 101°C(lit.) |
|---|---|
| Flash Point(°C) | 101°C(lit.) |
| Boil Point(°C) | 218°C |
| Molecular Weight | 172.220 g/mol |
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 172.11 Da |
| Monoisotopic Mass | 172.11 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 161.000 |
| 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 |
