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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 Weight:
89.13799999999999 g/mol
Names and Synonyms:
(3R)-3-Amino-1-Butanol
Common Name
(R)-3-Aminobutanol
Synonym
(R)-3-Aminobutan-1-ol
Synonym
(3R)-3-Amino-1-butanol
Synonym
1-Butanol, 3-amino-, (R)-
Synonym
1-Butanol, 3-amino-, (3R)-
Synonym
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 89.14 g/mol | Legacy Database |
| cas-canonical-smile | OCCC(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AGMZSYQMSHMXLT-SCSAIBSYSA-N None | Legacy Database |
| cas-name | (3R)-3-Amino-1-butanol None | Legacy Database |
| LogP | -0.28399999999999975 | 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 |