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(+)-Valinol
CAS: 2026-48-4 | C5H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2026-48-4
Molecular Formula:
C5H13NO
Molecular Weight:
103.16499999999999 g/mol
Names and Synonyms:
(+)-Valinol
1-Butanol, 2-amino-3-methyl-, (2S)-
1-Butanol, 2-amino-3-methyl-, L-
1-Butanol, 2-amino-3-methyl-, (S)-
(2S)-2-Amino-3-methyl-1-butanol
L-Valinol
(S)-2-Amino-3-methyl-1-butanol
(S)-Valinol
(S)-(+)-Valinol
(+)-(S)-Valinol
(+)-Valinol
(2S)-Valinol
(S)-(+)-2-Amino-3-methyl-1-butanol
[(S)-1-(Hydroxymethyl)-2-methylpropyl]amine
NSC 322922
(+)-2-Amino-3-methyl-1-butanol
(S)-2-Amino-3-methylbutanol
(2S)-1-Hydroxy-3-methylbutan-2-amine
Identifiers:
SMILES:
CC(C)[C@H](N)CO
InChI:
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.16499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.03800000000000009 | RDKit |
| cas-name | (+)-Valinol None | Legacy Database |
| molecular_mass | 103.17 g/mol | Legacy Database |
| cas-boiling-point | 71.5-73.5 °C None | Legacy Database |
| cas-canonical-smile | OCC(N)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=NWYYWIJOWOLJNR-RXMQYKEDSA-N None | Legacy Database |
| cas-melting-point | 31-32 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.89919999999999 | RDKit |
