Back to Search
Molecule
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
Identifiers
CAS Registry Number
13325-10-5
SMILES
NCCCCO
InChI Key
BLFRQYKZFKYQLO-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.14 g/mol | CAS Common Chemistry |
| 89.13799999999999 g/mol | RDKit | |
| 89.138 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9688 g/cm3 @ 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 |
| -0.2824 | RDKit | |
| Molar Refractivity | 25.37419999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 89.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 89.14 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NO.
