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Isobutylurea
CAS: 592-17-6 | C5H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-17-6
Molecular Formula:
C5H12N2O
Molecular Weight:
116.16399999999997 g/mol
Names and Synonyms:
Isobutylurea
Urea, N-(2-methylpropyl)-
Urea, isobutyl-
Urea, (2-methylpropyl)-
N-(2-Methylpropyl)urea
Isobutylurea
1-Isobutylurea
N-Isobutylurea
NSC 27457
(2-Methylpropyl)urea
2-Methylpropylurea
Identifiers:
SMILES:
CC(C)CNC(=N)O
InChI:
InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.16399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)NCC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2O/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=MQBITTBZTXUIPN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 94 °C None | Legacy Database |
| cas-name | Isobutylurea None | Legacy Database |
| LogP | 0.7247699999999999 | 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 | 56.11 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.19619999999999 | RDKit |
