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Molecule
1-Butanamine, Hydrochloride (1:1)
CAS: 3858-78-4 · C4H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3858-78-4
- Molecular Formula
- C4H12ClN
- Molecular Mass
- 109.60 g/mol
Identifiers
CAS Registry Number
3858-78-4
SMILES
CCCCN.Cl
InChI Key
ICXXXLGATNSZAV-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N.ClH/c1-2-3-4-5;/h2-5H2,1H3;1H
Names and Synonyms
- 1-Butanamine, Hydrochloride (1:1) Synonym
- 1-Butanamine, hydrochloride (1:1) Synonym
- Butylamine, hydrochloride Synonym
- 1-Butanamine, hydrochloride Synonym
- n-Butylammonium chloride Synonym
- n-Butylamine hydrochloride Synonym
- Butylammonium chloride Synonym
- Butylamine monohydrochloride Synonym
- Monobutylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.60 g/mol | CAS Common Chemistry |
| 109.6 g/mol | RDKit | |
| 109.597 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N.ClH/c1-2-3-4-5;/h2-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ICXXXLGATNSZAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | 1-Butanamine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.1669999999999998 | RDKit |
| 1.167 | RDKit | |
| Molar Refractivity | 31.210399999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 109.06582706399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 109.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12ClN.
