Back to Search
1,4,5,6-Tetrahydro-1,2-Dimethylpyrimidine
CAS: 4271-96-9 | C6H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4271-96-9
Molecular Formula:
C6H12N2
Molecular Mass:
112.18 g/mol
Names and Synonyms:
1,4,5,6-Tetrahydro-1,2-Dimethylpyrimidine
Pyrimidine, 1,4,5,6-tetrahydro-1,2-dimethyl-
1,4,5,6-Tetrahydro-1,2-dimethylpyrimidine
1,2-Dimethyl-1,4,5,6-tetrahydropyrimidine
2,3-Dimethyl-3,4,5,6-tetrahydropyrimidine
Addocat 1872
Identifiers:
SMILES:
CC1=NCCCN1C
InChI:
InChI=1S/C6H12N2/c1-6-7-4-3-5-8(6)2/h3-5H2,1-2H3
Key Properties
Boiling Point
86-90 °C @ Press: 15 Torr
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 | 112.18 g/mol | CAS Common Chemistry |
| 112.176 g/mol | RDKit | |
| 112.10004838399999 g/mol | RDKit | |
| Boiling Point | 86-90 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=C(N(C)CCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2/c1-6-7-4-3-5-8(6)2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFDWWDZLRKHULH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4,5,6-Tetrahydro-1,2-dimethylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| LogP | 0.7403000000000001 | RDKit |
| Molar Refractivity | 35.22299999999999 | RDKit |
