Back to Search
Molecule
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 Mass
- 117.19 g/mol
Identifiers
CAS Registry Number
7533-40-6
SMILES
CC(C)C[C@H](N)CO
InChI Key
VPSSPAXIFBTOHY-LURJTMIESA-N
InChI
InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1
Names and Synonyms
- L-Leucinol Common Name
- 1-Pentanol, 2-amino-4-methyl-, (2S)- Synonym
- 1-Pentanol, 2-amino-4-methyl-, (S)- Synonym
- 1-Pentanol, 2-amino-4-methyl-, L- Synonym
- (2S)-2-Amino-4-methyl-1-pentanol Synonym
- L-Leucinol Synonym
- (2S)-1-Hydroxy-4-methylpentan-2-amine Synonym
- L-(+)-Leucinol Synonym
- (S)-2-Amino-4-methylpentanol Synonym
- (S)-2-Amino-4-methyl-1-pentanol Synonym
- (S)-Leucinol Synonym
- (+)-Leucinol Synonym
- (S)-(+)-2-Amino-4-methyl-1-pentanol Synonym
- (1S)-1-(Hydroxymethyl)-3-methylbutylamine Synonym
- (S)-(+)-Leucinol Synonym
- ((S)-1-(Hydroxymethyl)-3-methylbutyl)amine Synonym
- (2S)-2-Amino-4-methylpentan-1-ol Synonym
- (2S)-1-Hydroxy-4-methylpentan-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.19 g/mol | CAS Common Chemistry |
| 117.192 g/mol | RDKit | |
| Canonical SMILES | OCC(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VPSSPAXIFBTOHY-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 56-58 °C | CAS Common Chemistry |
| Name | L-Leucinol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.35210000000000025 | RDKit |
| 0.3521 | RDKit | |
| Molar Refractivity | 34.5162 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.1153641 g/mol | RDKit |
| Boiling Point | 100-105 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 117.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO.
