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Molecule
Butylethanolamine
CAS: 111-75-1 · C6H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-75-1
- Molecular Formula
- C6H15NO
- Molecular Mass
- 117.19 g/mol
Identifiers
CAS Registry Number
111-75-1
SMILES
CCCCNCCO
InChI Key
LJDSTRZHPWMDPG-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
Names and Synonyms
- Butylethanolamine Common Name
- Ethanol, 2-(butylamino)- Synonym
- 2-(Butylamino)ethanol Synonym
- Butylethanolamine Synonym
- 2-(N-Monobutylamino)ethanol Synonym
- N-Butylethanolamine Synonym
- Butyl(2-hydroxyethyl)amine Synonym
- 2-(n-Butylamino)ethanol Synonym
- N-Butyl-N-(2-hydroxyethyl)amine Synonym
- 2-Hydroxyethyl(butyl)amine Synonym
- NSC 1098 Synonym
- MBM Synonym
- Synergex Synonym
- 2-(Butylamino)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.19 g/mol | CAS Common Chemistry |
| 117.19199999999998 g/mol | RDKit | |
| 117.192 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8907 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | OCCNCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJDSTRZHPWMDPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2 °C | CAS Common Chemistry |
| Name | Butylethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 0.3683999999999999 | RDKit |
| 0.3684 | RDKit | |
| Molar Refractivity | 34.863499999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 117.19 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO.
