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2-Amino-1-Butanol
CAS: 13054-87-0 | C4H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13054-87-0
Molecular Formula:
C4H11NO
Molecular Weight:
89.13799999999999 g/mol
Names and Synonyms:
2-Amino-1-Butanol
Common Name
1-Hydroxybutan-2-amine
Synonym
NSC 1068
Synonym
(RS)-2-Amino-1-butanol
Synonym
DL-2-Amino-1-butanol
Synonym
(±)-2-Amino-1-butanol
Synonym
dl-2-Amino-1-butanol
Synonym
DL-2-Aminobutanol
Synonym
DL-α-Aminobutanol
Synonym
1-Hydroxy-2-aminobutane
Synonym
1-Hydroxy-sec-butylamine
Synonym
2-Aminobutyl alcohol
Synonym
2-Amino-1-hydroxybutane
Synonym
1-Hydroxy-2-butylamine
Synonym
1-(Hydroxymethyl)propylamine
Synonym
2-Amino-1-butanol
Synonym
1-Butanol, 2-amino-
Synonym
Identifiers:
SMILES:
CCC(N)CO
InChI:
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3
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 | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 178 °C None | Legacy Database |
| cas-canonical-smile | OCC(N)CC None | Legacy Database |
| cas-density | 0.9443 g/cm3 @ Temp: 26 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JCBPETKZIGVZRE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -2 °C None | Legacy Database |
| cas-name | 2-Amino-1-butanol None | Legacy Database |
| LogP | -0.2840000000000001 | 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 | 2 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 | 25.352199999999996 | RDKit |