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(3R)-3-Amino-1-Butanol
CAS: 61477-40-5 | C4H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61477-40-5
Molecular Formula:
C4H11NO
Molecular Mass:
89.14 g/mol
Names and Synonyms:
(3R)-3-Amino-1-Butanol
1-Butanol, 3-amino-, (3R)-
1-Butanol, 3-amino-, (R)-
(3R)-3-Amino-1-butanol
(R)-3-Aminobutan-1-ol
(R)-3-Aminobutanol
Identifiers:
SMILES:
C[C@@H](N)CCO
InChI:
InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1
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 | |
| Canonical SMILES | OCCC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGMZSYQMSHMXLT-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | (3R)-3-Amino-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | -0.28399999999999975 | RDKit |
| Molar Refractivity | 25.352199999999996 | RDKit |
