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1-Amino-2-Butanol
CAS: 13552-21-1 | C4H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13552-21-1
Molecular Formula:
C4H11NO
Molecular Weight:
89.13800000000002 g/mol
Names and Synonyms:
1-Amino-2-Butanol
Common Name
Mono-sec-butanolamine
Synonym
NSC 17695
Synonym
(±)-1-Amino-2-butanol
Synonym
2-Hydroxybutylamine
Synonym
1-Amino-2-hydroxybutane
Synonym
1-Ethyl-2-aminoethanol
Synonym
1-Amino-2-butanol
Synonym
2-Butanol, 1-amino-
Synonym
Identifiers:
SMILES:
CCC(O)CN
InChI:
InChI=1S/C4H11NO/c1-2-4(6)3-5/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 |
| cas-boiling-point | 169 °C None | Legacy Database |
| cas-canonical-smile | OC(CN)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KODLUXHSIZOKTG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 3 °C None | Legacy Database |
| cas-name | 1-Amino-2-butanol None | Legacy Database |
| LogP | -0.2839999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 89.13800000000002 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 |