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Molecule
Butylurea
CAS: 592-31-4 · C5H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 592-31-4
- Molecular Formula
- C5H12N2O
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
592-31-4
SMILES
CCCCNC(=N)O
InChI Key
CNWSQCLBDWYLAN-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
Names and Synonyms
- Butylurea Synonym
- Urea, N-butyl- Synonym
- Urea, butyl- Synonym
- N-Butylurea Synonym
- Butylurea Synonym
- 1-Butylurea Synonym
- NSC 2597 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.16399999999997 g/mol | RDKit | |
| 116.164 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CNWSQCLBDWYLAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | Butylurea | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.86887 | RDKit |
| 0.8689 | RDKit | |
| 0.89 | chempirical lib | |
| Molar Refractivity | 33.26619999999999 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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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.
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.
