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Basic Description
| Synonyms | NCGC00091681-01 | NCGC00257913-01 | Formic acid, 1,1-dimethylethyl ester | InChI=1/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H | SCHEMBL1671 | Formate, t-butyl- | Formic acid-tert-butyl ester | FT-0632903 | CAS-762-75-4 | 2-Methyl-2-propyl formate | Tox21_200359 | 1, |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Room temperature |
| Shipped In | Normal |
| Product Description |
tert|-Butyl formate is a degradation product of methyl|tert|-butyl ether. |
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 | Not available |
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Associated Targets(Human)
NR3C1
Tclin
Glucocorticoid receptor (14987 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AR
Tclin
Androgen Receptor (11781 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lymphoblastoid cell (5959 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Drosophila melanogaster (359 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| Pubchem Sid | 488183460 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488183460 |
| IUPAC Name | tert-butyl formate |
| INCHI | InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3 |
| InChIKey | RUPAXCPQAAOIPB-UHFFFAOYSA-N |
| Smiles | CC(C)(C)OC=O |
| Isomeric SMILES | CC(C)(C)OC=O |
| WGK Germany | 3 |
| PubChem CID | 61207 |
| UN Number | 3272 |
| Packing Group | II |
| Molecular Weight | 102.13 |
| Beilstein | 1738871 |
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 |
|---|---|---|---|
 C2330858 |
Certificate of Analysis | Mar 07, 2023 | T341498 |
| C2330859 |
Certificate of Analysis | Mar 07, 2023 | T341498 |
| C2330879 |
Certificate of Analysis | Mar 07, 2023 | T341498 |
| C2330863 |
Certificate of Analysis | Mar 07, 2023 | T341498 |
| C2330878 |
Certificate of Analysis | Mar 07, 2023 | T341498 |
| F2518051 |
Certificate of Analysis | Mar 07, 2023 | T341498 |
| C2330880 |
Certificate of Analysis | Mar 07, 2023 | T341498 |
Chemical and Physical Properties
| Refractive Index | n20D1.38 |
|---|---|
| Flash Point(°F) | 15.8 °F |
| Flash Point(°C) | -9 °C |
| Boil Point(°C) | 82-83° C (lit.) |
| Melt Point(°C) | -66.37° C (Predicted) |
| Molecular Weight | 102.130 g/mol |
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 102.068 Da |
| Monoisotopic Mass | 102.068 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 61.000 |
| 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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