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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.
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 |