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Molecule
Tert-Butylurea
CAS: 1118-12-3 · C5H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1118-12-3
- Molecular Formula
- C5H12N2O
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
1118-12-3
SMILES
CC(C)(C)NC(=N)O
InChI Key
JLEHSYHLHLHPAL-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
Names and Synonyms
- Tert-Butylurea Common Name
- Urea, N-(1,1-dimethylethyl)- Synonym
- Urea, tert-butyl- Synonym
- Urea, (1,1-dimethylethyl)- Synonym
- N-(1,1-Dimethylethyl)urea Synonym
- tert-Butylurea Synonym
- N-tert-Butylurea Synonym
- 1-tert-Butylurea Synonym
- NSC 4604 Synonym
- (1,1-Dimethylethyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16399999999999 g/mol | RDKit | |
| 116.164 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JLEHSYHLHLHPAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C (decomp) | CAS Common Chemistry |
| Name | tert-Butylurea | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.86727 | RDKit |
| 0.8673 | RDKit | |
| 0.89 | chempirical lib | |
| Molar Refractivity | 33.24419999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 116.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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0 ppm
| 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 = 116.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2O.
