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N,N′-Dimethyl-1,3-propanediamine cyclic urea
CAS: 7226-23-5 | C6H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7226-23-5
Molecular Formula:
C6H12N2O
Molecular Weight:
128.175 g/mol
Names and Synonyms:
N,N′-Dimethyl-1,3-propanediamine cyclic urea
Dmpu
2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-
Tetrahydro-1,3-dimethyl-2(1H)-pyrimidinone
N,N′-Dimethyltrimethyleneurea
1,3-Dimethylpropyleneurea
N,N′-Dimethyl-N,N′-propyleneurea
1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone
DMPU
N,N′-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone
DMPU (solvent)
1,3-Dimethyl-3,4,5,6-tetrahydro-2-pyrimidinone
1,3-Dimethyl-2-oxohexahydropyrimidine
1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidone
1,3-Dimethyl-1,3-diazinan-2-one
Identifiers:
SMILES:
CN1CCCN(C)C1=O
InChI:
InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 128.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.55 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3736999999999999 | RDKit |
| molecular_mass | 128.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/DMPU None | Legacy Database |
| cas-boiling-point | 140 °C @ Press: 44 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N(C)CCCN1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GUVUOGQBMYCBQP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone None | Legacy Database |
| wikipedia-name | DMPU None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.272999999999996 | RDKit |
