≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Ethyl 4-isocyanatobutyrate can be synthesized by reacting ethyl 4-aminobutyrate hydrochloride with phosgene. Its enthalpy of vaporization at boiling point has been evaluated.
| Canonical Smiles | CCOC(=O)CCCN=C=O |
|---|---|
| IUPAC Name | ethyl 4-isocyanatobutanoate |
| InChIKey | GVDRIEURYWMQNO-UHFFFAOYSA-N |
| INCHI | 1S/C7H11NO3/c1-2-11-7(10)4-3-5-8-6-9/h2-5H2,1H3 |
| Isomeric SMILES | CCOC(=O)CCCN=C=O |
| WGK Germany | 3 |
| Molecular Weight | 157.17 |
| Reaxy-Rn | 5498483 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5498483&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives |
| Direct Parent | Gamma amino acids and derivatives |
| Alternative Parents | Fatty acid esters 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 | Gamma amino acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. |
| External Descriptors | Not available |
| Sensitivity | Moisture sensitive |
|---|---|
| Flash Point(°F) | 219.2 °F |
| Flash Point(°C) | 104 °C |
| Boil Point(°C) | 214°C |
| Molecular Weight | 157.170 g/mol |
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 157.074 Da |
| Monoisotopic Mass | 157.074 Da |
| Topological Polar Surface Area | 55.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 161.000 |
| 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 |
