Back to Search

Ethyl Isocyanatoacetate

CAS: 2949-22-6 | C5H7NO3

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 2949-22-6
Molecular Formula: C5H7NO3
Molecular Weight: 129.115 g/mol

Names and Synonyms:

Ethyl Isocyanatoacetate
Acetic acid, 2-isocyanato-, ethyl ester
Acetic acid, isocyanato-, ethyl ester
Ethyl isocyanatoacetate
Isocyanatoacetic acid ethyl ester
Ethoxycarbonylmethyl isocyanate
Carbethoxymethyl isocyanate
NSC 56429
NSC 6276
Glycine ethyl ester isocyanate

Identifiers:

SMILES:
CCOC(=O)CN=C=O
InChI:
InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 129.115 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 129.042593084 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 9 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 3 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 55.73 Ų RDKit

Physical Properties

Property Value Source
LogP -0.11470000000000002 RDKit
molecular_mass 129.11 g/mol Legacy Database
cas-boiling-point 66-67 °C None Legacy Database
cas-canonical-smile O=C=NCC(=O)OCC None Legacy Database
cas-inchi InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3 None Legacy Database
cas-inchi-key InChIKey=DUVOZUPPHBRJJO-UHFFFAOYSA-N None Legacy Database
cas-name Ethyl isocyanatoacetate None Legacy Database

Molar

Property Value Source
Molar Refractivity 29.62149999999999 RDKit

Recent Searches

Acetone
Ethanol
Navigate
esc Close