≥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 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504752762 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504752762 |
| Canonical Smiles | CCCCCC(=O)OCCC(C)C |
| IUPAC Name | 3-methylbutyl hexanoate |
| InChIKey | XVSZRAWFCDHCBP-UHFFFAOYSA-N |
| INCHI | 1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 |
| Isomeric SMILES | CCCCCC(=O)OCCC(C)C |
| WGK Germany | 2 |
| RTECS | MO8389300 |
| Molecular Weight | 186.29 |
| Beilstein | 2(3)727 |
| Reaxy-Rn | 1760611 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760611&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 | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
| External Descriptors | fatty acid ester |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2128060 | Certificate of Analysis | Jul 14, 2025 | I101440 |
| F2427288 | Certificate of Analysis | Jun 04, 2024 | I101440 |
| F2427289 | Certificate of Analysis | Jun 04, 2024 | I101440 |
| F2427290 | Certificate of Analysis | Jun 04, 2024 | I101440 |
| F2427291 | Certificate of Analysis | Jun 04, 2024 | I101440 |
| K2513104 | Certificate of Analysis | Jun 04, 2024 | I101440 |
| H1517046 | Certificate of Analysis | Apr 12, 2023 | I101440 |
| A2426085 | Certificate of Analysis | Oct 11, 2021 | I101440 |
| Solubility | Insoluble in water; Soluble in Alcohol |
|---|---|
| Refractive Index | 1.42 |
| Flash Point(°F) | 185.0 °F |
| Flash Point(°C) | 85℃ |
| Boil Point(°C) | 222°C |
| Molecular Weight | 186.290 g/mol |
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Exact Mass | 186.162 Da |
| Monoisotopic Mass | 186.162 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 130.000 |
| 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 |
| 1. Yu Mu, Jun Huang, Rongqing Zhou, Suyi Zhang, Hui Qin, Hanlan Tang, Qianglin Pan, Huifang Tang. (2023) Characterization of the differences in aroma-active compounds in strong-flavor Baijiu induced by bioaugmented Daqu using metabolomics and sensomics approaches. FOOD CHEMISTRY, [PMID:37247603] [10.1016/j.foodchem.2023.136429] |
| 2. Zi Ye, Zhixun Shang, Meiqi Li, Yonghan Qu, Hongjin Long, Junjie Yi. (2020) Evaluation of the physiochemical and aromatic qualities of pickled Chinese pepper (Paojiao) and their influence on consumer acceptability by using targeted and untargeted multivariate approaches. FOOD RESEARCH INTERNATIONAL, [PMID:33233164] [10.1016/j.foodres.2020.109535] |
