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Basic Description
| Synonyms | F0054 | Formic Acid Isoamyl Ester | formic acid isopentyl ester | Isoamylformiat | NSC6530 | NSC-6530 | 3-Methyl-1-butanol 1-formate | EINECS 203-769-2 | WLN: VHO2Y1 & 1 | 1-Butanol, 3-methyl-, formate | ISOAMYL FORMATE [FHFI] | Isopentyl methanoate | Q15 |
|---|---|
| Specifications & Purity | ≥93% |
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic acids and derivatives
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Class
Carboxylic acids and derivatives
- Subclass Carboxylic acid derivatives
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Class
Carboxylic acids and derivatives
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Superclass
Organic acids and derivatives
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acid esters |
| Alternative Parents | Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
| External Descriptors | Wax monoesters |
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Names and Identifiers
| Pubchem Sid | 488180669 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488180669 |
| IUPAC Name | 3-methylbutyl formate |
| INCHI | InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 |
| InChIKey | XKYICAQFSCFURC-UHFFFAOYSA-N |
| Smiles | CC(C)CCOC=O |
| Isomeric SMILES | CC(C)CCOC=O |
| WGK Germany | 2 |
| RTECS | NT0185000 |
| UN Number | 1109 |
| Packing Group | III |
| Molecular Weight | 116.16 |
| Beilstein | 1739893 |
| Reaxy-Rn | 1739893 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739893&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 |
|---|---|---|---|
 D23142324 |
Certificate of Analysis | Aug 01, 2022 | I117534 |
| D23142255 |
Certificate of Analysis | Aug 01, 2022 | I117534 |
| I2206709 |
Certificate of Analysis | Aug 01, 2022 | I117534 |
| I2206711 |
Certificate of Analysis | Aug 01, 2022 | I117534 |
| I2206710 |
Certificate of Analysis | Aug 01, 2022 | I117534 |
Chemical and Physical Properties
| Solubility | Slightly soluble in water, soluble in most organic solvents. |
|---|---|
| Refractive Index | 1.397(lit.) |
| Flash Point(°F) | 78.8 °F |
| Flash Point(°C) | 26°C |
| Boil Point(°C) | 124°C |
| Molecular Weight | 116.160 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 116.084 Da |
| Monoisotopic Mass | 116.084 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 59.500 |
| 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 |
Citations of This Product
| 1. Tian-Tian Ma, Cheng Yang, Hai-Long Qian, Piming Ma, Tianxi Liu, Xiu-Ping Yan. (2023) Trifluoromethyl-Functionalized 2D Covalent Organic Framework for High-Resolution Separation of Isomers. ACS Applied Materials & Interfaces, 15 (27): (32926–32934). |
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