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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 Mass:
89.14 g/mol
Names and Synonyms:
4-Amino-1-Butanol
1-Butanol, 4-amino-
4-Amino-1-butanol
4-Aminobutanol
4-Hydroxybutylamine
4-Hydroxy-1-butanamine
Butanolamine
1-Amino-4-butanol
Identifiers:
SMILES:
NCCCCO
InChI:
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2
Key Properties
Boiling Point
202 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.14 g/mol | CAS Common Chemistry |
| 89.13799999999999 g/mol | RDKit | |
| 89.084063972 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9688 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 202 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BLFRQYKZFKYQLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | -0.28239999999999993 | RDKit |
| Molar Refractivity | 25.37419999999999 | RDKit |
