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(2S,3S)-2-Amino-3-Methyl-1-Pentanol
CAS: 24629-25-2 | C6H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24629-25-2
Molecular Formula:
C6H15NO
Molecular Weight:
117.192 g/mol
Names and Synonyms:
(2S,3S)-2-Amino-3-Methyl-1-Pentanol
1-Pentanol, 2-amino-3-methyl-, L-erythro-
1-Pentanol, 2-amino-3-methyl-, (2S,3S)-
1-Pentanol, 2-amino-3-methyl-, [S-(R*,R*)]-
(2S,3S)-2-Amino-3-methyl-1-pentanol
L-Isoleucinol
(S)-Isoleucinol
(S)-sec-Leucinol
(2S,3S)-2-Amino-3-methylpentan-1-ol
[(S,S)-1-(Hydroxymethyl)-2-methylbutyl]amine
(2S,3S)-Isoleucinol
[(1S,2S)-1-(Hydroxymethyl)-2-methylbutyl]amine
[(2S,3S)-1-Hydroxy-3-methylpentan-2-yl]amine
Identifiers:
SMILES:
CC[C@H](C)[C@H](N)CO
InChI:
InChI=1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t5-,6+/m0/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 | 117.19 g/mol | Legacy Database |
| cas-boiling-point | 87-89 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OCC(N)C(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO/c1-3-5(2)6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t5-,6+/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=VTQHAQXFSHDMHT-NTSWFWBYSA-N None | Legacy Database |
| cas-melting-point | 32.5-37.3 °C None | Legacy Database |
| cas-name | (2S,3S)-2-Amino-3-methyl-1-pentanol 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 | 3 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 |
