Ethyl Isocyanoacetate - ≥95% , CAS No.2999-46-4

CAS: 2999-46-4 Cat. No.: E400243 Molecular Weight: 113.12 EC Number: 221-077-9

GRADE & PURITY ≥95%

Synonyms

Ethyl isocyanoacetate|2999-46-4|ethyl 2-isocyanoacetate|Isocyanoacetic Acid Ethyl Ester|ETHYLISOCYANOACETATE|MFCD00000007|EINECS 221-077-9|Acetic acid, 2-isocyano-, ethyl ester|ethyl iso-cyanoacetate|ethyl isocyano-acetate|ethyl 2-isocyanoacetat|ethyl iso

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Material may darken upon storage

Specifications

Synonyms

Ethyl isocyanoacetate | 2999-46-4 | ethyl 2-isocyanoacetate | Isocyanoacetic Acid Ethyl Ester | ETHYLISOCYANOACETATE | MFCD00000007 | EINECS 221-077-9 | Acetic acid, 2-isocyano-, ethyl ester | ethyl iso-cyanoacetate | ethyl isocyano-acetate | ethyl 2-isocyanoacetat | ethyl iso

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C[N+]#[C-]
• IUPAC Name: ethyl 2-isocyanoacetate
• InChIKey: FPULFENIJDPZBX-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
• Isomeric SMILES: CCOC(=O)C[N+]#[C-]
• WGK Germany: 3
• UN Number: 2810
• Packing Group: III
• Molecular Weight: 113.12
• Reaxy-Rn: 1931044
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1931044&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Carboxylic acid esters Organic isocyanides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic isocyanide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Miscible with organic solvents. Slightly miscible with water.
• Sensitivity: light & heat & Moisture sensitive
• Refractive Index: 1.4160 to 1.4190
• Flash Point(°F): 183.2 °F
• Flash Point(°C): 84°C
• Boil Point(°C): 90°C/20mmHg
• Molecular Weight: 113.110 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 122.000
• 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

References

1. Xiaofei Xin, Yifu Lyu, Huanyu Qin, Jinyu Dai, Di Wu, Yu Ding, Qiang Tian, Chao Qin, Na Li, Lifang Yin.  (2026)  Structure–Activity-Driven Multicompartment Lipid Nanoparticles for Synergistic mRNA and siRNA Codelivery in Acute Myeloid Leukemia.  Journal of the American Chemical Society,      [PMID:41719142] [10.1021/jacs.5c23209]