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Propylurea
CAS: 627-06-5 | C4H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-06-5
Molecular Formula:
C4H10N2O
Molecular Mass:
102.14 g/mol
Names and Synonyms:
Propylurea
Urea, N-propyl-
Urea, propyl-
N-Propylurea
Propylurea
1-Propylurea
NSC 73471
Identifiers:
SMILES:
CCCNC(=N)O
InChI:
InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
Key Properties
Melting Point
107 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.14 g/mol | CAS Common Chemistry |
| 102.13699999999999 g/mol | RDKit | |
| 102.07931294 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQZJKHIIQFPZCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | Propylurea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.47877 | RDKit |
| Molar Refractivity | 28.649199999999993 | RDKit |
