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2-Tert-Butyl-1,1,3,3-Tetramethylguanidine
CAS: 29166-72-1 | C9H21N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29166-72-1
Molecular Formula:
C9H21N3
Molecular Mass:
171.29 g/mol
Names and Synonyms:
2-Tert-Butyl-1,1,3,3-Tetramethylguanidine
Guanidine, N′′-(1,1-dimethylethyl)-N,N,N′,N′-tetramethyl-
Guanidine, 2-tert-butyl-1,1,3,3-tetramethyl-
N′′-(1,1-Dimethylethyl)-N,N,N′,N′-tetramethylguanidine
Tetramethyl-2-tert-butylguanidine
N-tert-Butyl-N′,N′,N′′,N′′-tetramethylguanidine
2-tert-Butyl-1,1,3,3-tetramethylguanidine
Barton base
Identifiers:
SMILES:
CN(C)C(=NC(C)(C)C)N(C)C
InChI:
InChI=1S/C9H21N3/c1-9(2,3)10-8(11(4)5)12(6)7/h1-7H3
Key Properties
Boiling Point
80-82 °C @ Press: 20 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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6
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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 | 171.29 g/mol | CAS Common Chemistry |
| 171.28799999999998 g/mol | RDKit | |
| 171.17354767199998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-tert-Butyl-1,1,3,3-tetramethylguanidine | CAS Common Chemistry |
| Boiling Point | 80-82 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N(=C(N(C)C)N(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H21N3/c1-9(2,3)10-8(11(4)5)12(6)7/h1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQHJFPFNGVDEDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-tert-Butyl-1,1,3,3-tetramethylguanidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.84 Ų | RDKit |
| LogP | 1.2641 | RDKit |
| Molar Refractivity | 54.56200000000005 | RDKit |
