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1-Butanamine, Hydrochloride (1:1)
CAS: 3858-78-4 | C4H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3858-78-4
Molecular Formula:
C4H12ClN
Molecular Weight:
109.6 g/mol
Names and Synonyms:
1-Butanamine, Hydrochloride (1:1)
1-Butanamine, hydrochloride (1:1)
Butylamine, hydrochloride
1-Butanamine, hydrochloride
n-Butylammonium chloride
n-Butylamine hydrochloride
Butylammonium chloride
Butylamine monohydrochloride
Monobutylammonium chloride
Identifiers:
SMILES:
CCCCN.Cl
InChI:
InChI=1S/C4H11N.ClH/c1-2-3-4-5;/h2-5H2,1H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 109.60 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H11N.ClH/c1-2-3-4-5;/h2-5H2,1H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=ICXXXLGATNSZAV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 192 °C None | Legacy Database |
| cas-name | 1-Butanamine, hydrochloride (1:1) None | Legacy Database |
| LogP | 1.1669999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.6 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.06582706399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.210399999999993 | RDKit |
