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Basic Description
| Synonyms | Octyl butyrate (natural) | A894906 | CHEBI:89726 | n-Octyl butanoate | NSC72032 | NSC-72032 | Butanoic acid,octylester | Octyl butyrate, >=98%, FG | PWLNAUNEAKQYLH-UHFFFAOYSA-N | AI3-24204 | LMFA07010420 | Octyl butyrate | EINECS 203-762-4 | AKOS015914017 |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Store at 2-8°C,Desiccated |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Product Application: Octyl butyrate is one of the major constituents of the essential oils of Heracleum sphondylium subsp. Ternatum.It occurs naturally in the mature fruit of wild parsnip and muskmelon.Octyl butyrate is also a promising candidate as a lure for yellowjackets |
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 alcohol 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 alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - 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 alcohol esters. These are ester derivatives of a fatty alcohol. |
| External Descriptors | Wax monoesters |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Names and Identifiers
| IUPAC Name | octyl butanoate |
|---|---|
| INCHI | InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 |
| InChIKey | PWLNAUNEAKQYLH-UHFFFAOYSA-N |
| Smiles | CCCCCCCCOC(=O)CCC |
| Isomeric SMILES | CCCCCCCCOC(=O)CCC |
| Molecular Weight | 200.32 |
| Reaxy-Rn | 1762086 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1762086&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 |
|---|---|---|---|
 D2508669 |
Certificate of Analysis | Mar 29, 2025 | O586366 |
| D2515746 |
Certificate of Analysis | Mar 29, 2025 | O586366 |
| D2508670 |
Certificate of Analysis | Mar 29, 2025 | O586366 |
| H2321210 |
Certificate of Analysis | Aug 03, 2023 | O586366 |
| H2321187 |
Certificate of Analysis | Aug 03, 2023 | O586366 |
| H2321198 |
Certificate of Analysis | Aug 03, 2023 | O586366 |
Chemical and Physical Properties
| Refractive Index | n20/D 1.425 (lit.) |
|---|---|
| Flash Point(°F) | 217.4 °F - closed cup |
| Flash Point(°C) | 103.00 °C - closed cup |
| Boil Point(°C) | 224℃ (lit.) |
| Melt Point(°C) | −56℃ (lit.) |
| Molecular Weight | 200.320 g/mol |
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Exact Mass | 200.178 Da |
| Monoisotopic Mass | 200.178 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 132.000 |
| 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 |
Solution Calculators
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