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Basic Description
| Synonyms | 6-isocyanatohexanoic acid ethyl ester | 6-isocyanato-hexanoic acid ethyl ester | ethyl 6-isocyanatocaproate | DTXSID20392535 | Ethyl 6-isocyanatohexanoate | FT-0626147 | A828390 | BP-13247 | Ethyl 6-isocyanatohexanoate, 98% | MFCD00078410 | Ethyl6-isocyan |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Store at 2-8°C,Argon charged |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
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 | Isocyanates Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Isocyanate - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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 | Not available |
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Names and Identifiers
| Pubchem Sid | 504762565 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504762565 |
| IUPAC Name | ethyl 6-isocyanatohexanoate |
| INCHI | InChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-7-10-8-11/h2-7H2,1H3 |
| InChIKey | ZCLBSYCOBSMTMV-UHFFFAOYSA-N |
| Smiles | CCOC(=O)CCCCCN=C=O |
| Isomeric SMILES | CCOC(=O)CCCCCN=C=O |
| WGK Germany | 3 |
| Molecular Weight | 185.22 |
| Reaxy-Rn | 2413826 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2413826&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 |
|---|---|---|---|
 F2520415 |
Certificate of Analysis | Feb 15, 2025 | E352484 |
| F2520416 |
Certificate of Analysis | Feb 15, 2025 | E352484 |
| K2204452 |
Certificate of Analysis | Oct 11, 2022 | E352484 |
| K2204474 |
Certificate of Analysis | Oct 11, 2022 | E352484 |
Chemical and Physical Properties
| Sensitivity | Moisture sensitive. |
|---|---|
| Refractive Index | 1.439 (lit.) |
| Boil Point(°C) | 253° C (lit.) |
| Molecular Weight | 185.220 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Exact Mass | 185.105 Da |
| Monoisotopic Mass | 185.105 Da |
| Topological Polar Surface Area | 55.700 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 185.000 |
| 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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