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NSC 1086

CAS: 7318-00-5 | C6H11NO2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 7318-00-5
Molecular Formula: C6H11NO2
Molecular Weight: 129.159 g/mol

Names and Synonyms:

NSC 1086
2-Butenoic Acid, 3-Amino-, Ethyl Ester
2-Butenoic acid, 3-amino-, ethyl ester
Crotonic acid, 3-amino-, ethyl ester
Crotonic acid, β-amino-, ethyl ester
Ethyl β-aminocrotonate
β-Aminocrotonic acid ethyl ester
Ethyl 3-amino-2-butenoate
3-Aminocrotonic acid ethyl ester
Ethyl 3-aminocrotonate
Ethyl β-amino-β-methylacrylate
3-Amino-2-butenoic acid ethyl ester

Identifiers:

SMILES:
CCOC(=O)C=C(C)N
InChI:
InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3

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

Physical Properties

Property Value Source
molecular_mass 129.16 g/mol Legacy Database
density 1.02 g/cm³ Legacy Database
cas-boiling-point 105.4-107.0 °C @ Press: 14.6 Torr None Legacy Database
cas-canonical-smile O=C(OCC)C=C(N)C None Legacy Database
cas-density 1.0219 g/cm3 @ Temp: 18.8 °C None Legacy Database
cas-inchi InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3 None Legacy Database
cas-inchi-key InChIKey=YPMPTULBFPFSEQ-UHFFFAOYSA-N None Legacy Database
cas-melting-point 20-21 °C None Legacy Database
cas-name 2-Butenoic acid, 3-amino-, ethyl ester None Legacy Database
LogP 0.41200000000000003 RDKit

Molecular

Property Value Source
Molecular Weight 129.159 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 129.078978592 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 9 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 3 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 52.32 Ų RDKit

Molar

Property Value Source
Molar Refractivity 34.57739999999998 RDKit

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