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Molecule
Tetramethylolacetylenediurea
CAS: 5395-50-6 · C8H14N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5395-50-6
- Molecular Formula
- C8H14N4O6
- Molecular Mass
- 262.22 g/mol
Identifiers
CAS Registry Number
5395-50-6
SMILES
O=C1N(CO)C2C(N1CO)N(CO)C(=O)N2CO
InChI Key
UUGLSEIATNSHRI-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N4O6/c13-1-9-5-6(11(3-15)7(9)17)12(4-16)8(18)10(5)2-14/h5-6,13-16H,1-4H2
Names and Synonyms
- Tetramethylolacetylenediurea Synonym
- Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)- Synonym
- Glycoluril, 1,3,4,6-tetrakis(hydroxymethyl)- Synonym
- Tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)imidazo[4,5-d]imidazole-2,5(1H,3H)-dione Synonym
- 2,5-Dioxo-1,3,4,6-tetrakis(hydroxymethyl)hexahydroimidazo[4,5-d]imidazole Synonym
- Fixapret 140 Synonym
- Tetramethylolacetylenediurea Synonym
- Tetramethylolglycoluril Synonym
- N,N′,N′′,N′′′-Tetrakis(hydroxymethyl)glycoluril Synonym
- Tetrakis(hydroxymethyl)glycoluril Synonym
- Tetrakis(hydroxymethyl)acetyleneurea Synonym
- Cymel 1172 Synonym
- NSC 3319 Synonym
- NSC 67452 Synonym
- Tetrakis(hydroxymethyl)acetylenediurea Synonym
- Protectol TD Synonym
- 2,4,6,8-Tetrakis(hydroxymethyl)glycoluril Synonym
- Tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)imidazo[4,5-d]imidazol-2,5(1H,3H)-dione Synonym
- Tetramethylol acetylene carbamide Synonym
- 1,3,4,6-Tetrakis(hydroxymethyl)glycoluril Synonym
- Q 172 Synonym
- 1,3,4,6-Tetrakis(hydroxymethyl)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione Synonym
- 1,3,4,6-Tetrakis(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.22 g/mol | CAS Common Chemistry |
| 262.222 g/mol | RDKit | |
| Canonical SMILES | O=C1N(CO)C2N(C(=O)N(CO)C2N1CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N4O6/c13-1-9-5-6(11(3-15)7(9)17)12(4-16)8(18)10(5)2-14/h5-6,13-16H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UUGLSEIATNSHRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Tetramethylolacetylenediurea | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 128.02 Ų | RDKit |
| 127.1 Ų | chempirical lib | |
| LogP | -3.0869999999999984 | RDKit |
| -3.087 | RDKit | |
| Molar Refractivity | 54.06720000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 262.091334168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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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.
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MW = 262.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N4O6.
