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Basic Description
| Synonyms | propan-2-yl hexanoate | UNII-84AO2UI60U | WE(2:0(1Me)/6:0) | 84AO2UI60U | Isopropyl caproate | Isopropyl hexylate | Hexanoic acid, 1-methylethyl ester | LMFA07010676 | AKOS008948028 | FEMA No. 2950 | FT-0627485 | Hexanoic acid,1-methylethyl ester | AI3-06 |
|---|---|
| Specifications & Purity | ≥98% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Fatty Acyls
- Subclass Fatty acid esters
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Class
Fatty Acyls
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Superclass
Lipids and lipid-like molecules
| 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 | Wax monoesters |
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Names and Identifiers
| Pubchem Sid | 488182299 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488182299 |
| IUPAC Name | propan-2-yl hexanoate |
| INCHI | InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | JSHDAORXSNJOBA-UHFFFAOYSA-N |
| Smiles | CCCCCC(=O)OC(C)C |
| Isomeric SMILES | CCCCCC(=O)OC(C)C |
| UN Number | 3272 |
| Packing Group | III |
| Molecular Weight | 158.24 |
| Reaxy-Rn | 1752802 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752802&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2218329 |
Certificate of Analysis | Apr 02, 2025 | I340872 |
| F2218328 |
Certificate of Analysis | Apr 02, 2025 | I340872 |
| F2218312 |
Certificate of Analysis | Apr 02, 2025 | I340872 |
| D2315761 |
Certificate of Analysis | Jun 01, 2022 | I340872 |
| D2315766 |
Certificate of Analysis | Jun 01, 2022 | I340872 |
Chemical and Physical Properties
| Refractive Index | 1.40 |
|---|---|
| Flash Point(°C) | 54 °C |
| Boil Point(°C) | 168°C(lit.) |
| Molecular Weight | 158.240 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Exact Mass | 158.131 Da |
| Monoisotopic Mass | 158.131 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 108.000 |
| 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 |
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