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(2S)-2-Amino-3,3-Dimethyl-1-Butanol
CAS: 112245-13-3 | C6H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112245-13-3
Molecular Formula:
C6H15NO
Molecular Weight:
117.192 g/mol
Names and Synonyms:
(2S)-2-Amino-3,3-Dimethyl-1-Butanol
1-Butanol, 2-amino-3,3-dimethyl-, (2S)-
1-Butanol, 2-amino-3,3-dimethyl-, (S)-
(2S)-2-Amino-3,3-dimethyl-1-butanol
(S)-tert-Leucinol
L-tert-Leucinol
(S)-2-Amino-3,3-dimethyl-1-butanol
(S)-(+)-tert-Leucinol
(S)-(+)-2-Amino-3,3-dimethylbutanol
(S)-2-Amino-3,3-dimethylbutanol
(2S)-2-Amino-3,3-dimethylbutan-1-ol
Identifiers:
SMILES:
CC(C)(C)[C@H](N)CO
InChI:
InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 117.19 g/mol | Legacy Database |
| cas-boiling-point | 87-89 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | OCC(N)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO/c1-6(2,3)5(7)4-8/h5,8H,4,7H2,1-3H3/t5-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JBULSURVMXPBNA-RXMQYKEDSA-N None | Legacy Database |
| cas-melting-point | 31-33 °C None | Legacy Database |
| cas-name | (2S)-2-Amino-3,3-dimethyl-1-butanol None | Legacy Database |
| LogP | 0.35210000000000025 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.192 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.1153641 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 34.5162 | RDKit |
