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Basic Description
| Synonyms | EINECS 212-465-9 | SEC-BUTYL BUTANOATE | 1-methylpropyl butanoate | F3V310161P | Q27159521 | B3559 | sec-Butyl butyrate | Butyric Acid sec-Butyl Ester | SCHEMBL1585214 | 2-Butyl butyrate | Butanoic acid, 2-butyl ester | D89025 | DTXSID80862426 | MFCD15072 |
|---|---|
| Specifications & Purity | ≥98%(GC) |
| 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 | butyrate ester |
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Names and Identifiers
| Pubchem Sid | 504752429 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504752429 |
| IUPAC Name | butan-2-yl butanoate |
| INCHI | InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3 |
| InChIKey | QJHDFBAAFGELLO-UHFFFAOYSA-N |
| Smiles | CCCC(=O)OC(C)CC |
| Isomeric SMILES | CCCC(=O)OC(C)CC |
| PubChem CID | 13174 |
| Molecular Weight | 144.21 |
| Beilstein | 2(4)790 |
| Reaxy-Rn | 1721096 |
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 |
|---|---|---|---|
 K2202779 |
Certificate of Analysis | Aug 17, 2022 | S161087 |
| K2202773 |
Certificate of Analysis | Aug 17, 2022 | S161087 |
| K2202764 |
Certificate of Analysis | Aug 17, 2022 | S161087 |
Chemical and Physical Properties
| Refractive Index | 1.4 |
|---|---|
| Flash Point(°C) | 47 °C |
| Boil Point(°C) | 152°C(lit.) |
| Molecular Weight | 144.210 g/mol |
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 144.115 Da |
| Monoisotopic Mass | 144.115 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 99.400 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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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Solution Calculators
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