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4-Amino-1-Butanol
CAS: 13325-10-5 | C4H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13325-10-5
Molecular Formula:
C4H11NO
Molecular Weight:
89.13799999999999 g/mol
Names and Synonyms:
4-Amino-1-Butanol
Synonym
1-Butanol, 4-amino-
Synonym
4-Amino-1-butanol
Synonym
4-Aminobutanol
Synonym
4-Hydroxybutylamine
Synonym
4-Hydroxy-1-butanamine
Synonym
Butanolamine
Synonym
1-Amino-4-butanol
Synonym
Identifiers:
SMILES:
NCCCCO
InChI:
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2
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 | 89.14 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 202 °C None | Legacy Database |
| cas-canonical-smile | OCCCCN None | Legacy Database |
| cas-density | 0.9688 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BLFRQYKZFKYQLO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-1-butanol None | Legacy Database |
| LogP | -0.28239999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 89.13799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.37419999999999 | RDKit |