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1,1,3,3-Tetramethylguanidine
CAS: 80-70-6 | C5H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-70-6
Molecular Formula:
C5H13N3
Molecular Mass:
115.18 g/mol
Names and Synonyms:
1,1,3,3-Tetramethylguanidine
Guanidine, N,N,N′,N′-tetramethyl-
Guanidine, 1,1,3,3-tetramethyl-
N,N,N′,N′-Tetramethylguanidine
1,1,3,3-Tetramethylguanidine
Tetramethylguanidine
N1,N1,N3,N3-Tetramethylguanidine
NSC 148309
PC-CAT TMG
Identifiers:
SMILES:
CN(C)C(=N)N(C)C
InChI:
InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3
Key Properties
Boiling Point
52-54 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 | 115.18 g/mol | CAS Common Chemistry |
| 115.17999999999999 g/mol | RDKit | |
| 115.11094741599999 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,3,3-Tetramethylguanidine | CAS Common Chemistry |
| Boiling Point | 52-54 °C | CAS Common Chemistry |
| Canonical SMILES | N=C(N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYVBNYUBXIEUFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,3,3-Tetramethylguanidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.330000000000005 Ų | RDKit |
| LogP | 0.0443699999999998 | RDKit |
| Molar Refractivity | 35.100699999999996 | RDKit |
