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L-Leucinol
CAS: 7533-40-6 | C6H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7533-40-6
Molecular Formula:
C6H15NO
Molecular Weight:
117.192 g/mol
Names and Synonyms:
L-Leucinol
(2S)-1-Hydroxy-4-methylpentan-2-amine
(2S)-2-Amino-4-methylpentan-1-ol
((S)-1-(Hydroxymethyl)-3-methylbutyl)amine
(S)-(+)-Leucinol
(1S)-1-(Hydroxymethyl)-3-methylbutylamine
(S)-(+)-2-Amino-4-methyl-1-pentanol
(+)-Leucinol
(S)-Leucinol
(S)-2-Amino-4-methyl-1-pentanol
(S)-2-Amino-4-methylpentanol
L-(+)-Leucinol
(2S)-1-Hydroxy-4-methylpentan-2-amine
L-Leucinol
(2S)-2-Amino-4-methyl-1-pentanol
1-Pentanol, 2-amino-4-methyl-, L-
1-Pentanol, 2-amino-4-methyl-, (S)-
1-Pentanol, 2-amino-4-methyl-, (2S)-
Identifiers:
SMILES:
CC(C)C[C@H](N)CO
InChI:
InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.35210000000000025 | RDKit |
| molecular_mass | 117.19 g/mol | Legacy Database |
| cas-boiling-point | 100-105 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OCC(N)CC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=VPSSPAXIFBTOHY-LURJTMIESA-N None | Legacy Database |
| cas-melting-point | 56-58 °C None | Legacy Database |
| cas-name | L-Leucinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.5162 | RDKit |
