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Molecule
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
Identifiers
CAS Registry Number
29166-72-1
SMILES
CN(C)C(=NC(C)(C)C)N(C)C
InChI Key
YQHJFPFNGVDEDT-UHFFFAOYSA-N
InChI
InChI=1S/C9H21N3/c1-9(2,3)10-8(11(4)5)12(6)7/h1-7H3
Names and Synonyms
- 2-Tert-Butyl-1,1,3,3-Tetramethylguanidine Synonym
- Guanidine, N′′-(1,1-dimethylethyl)-N,N,N′,N′-tetramethyl- Synonym
- Guanidine, 2-tert-butyl-1,1,3,3-tetramethyl- Synonym
- N′′-(1,1-Dimethylethyl)-N,N,N′,N′-tetramethylguanidine Synonym
- Tetramethyl-2-tert-butylguanidine Synonym
- N-tert-Butyl-N′,N′,N′′,N′′-tetramethylguanidine Synonym
- 2-tert-Butyl-1,1,3,3-tetramethylguanidine Synonym
- Barton base Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.29 g/mol | CAS Common Chemistry |
| 171.28799999999998 g/mol | RDKit | |
| 171.288 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-tert-Butyl-1,1,3,3-tetramethylguanidine | 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 |
| 18.38 Ų | chempirical lib | |
| LogP | 1.2641 | RDKit |
| Molar Refractivity | 54.56200000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.17354767199998 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 171.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H21N3.
