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Molecule
1,1,3,3-Tetramethylguanidine
CAS: 80-70-6 · C5H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-70-6
- Molecular Formula
- C5H13N3
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
80-70-6
SMILES
CN(C)C(=N)N(C)C
InChI Key
KYVBNYUBXIEUFW-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3
Names and Synonyms
- 1,1,3,3-Tetramethylguanidine Systematic Name
- Guanidine, N,N,N′,N′-tetramethyl- Synonym
- Guanidine, 1,1,3,3-tetramethyl- Synonym
- N,N,N′,N′-Tetramethylguanidine Synonym
- 1,1,3,3-Tetramethylguanidine Synonym
- Tetramethylguanidine Synonym
- N1,N1,N3,N3-Tetramethylguanidine Synonym
- NSC 148309 Synonym
- PC-CAT TMG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.17999999999999 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 @ 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 |
| 30.33 Ų | RDKit | |
| LogP | 0.0443699999999998 | RDKit |
| 0.0444 | RDKit | |
| Molar Refractivity | 35.100699999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.11094741599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| 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 = 115.18 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13N3.
