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Valinol
CAS: 16369-05-4 | C5H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16369-05-4
Molecular Formula:
C5H13NO
Molecular Weight:
103.16499999999999 g/mol
Names and Synonyms:
Valinol
[1-(Hydroxymethyl)-2-methylpropyl]amine
3-Methyl-2-aminobutanol
DL-Valinol
2-Amino-3-methylbutanol
(±)-2-Amino-3-methyl-1-butanol
dl-Valinol
2-Amino-3-methyl-1-butanol
1-Butanol, 2-amino-3-methyl-, (±)-
Valinol
(±)-Valinol
1-Butanol, 2-amino-3-methyl-, DL-
N-(1-Hydroxy-3-methylbutan-2-yl)amine
rac-Valinol
1-Butanol, 2-amino-3-methyl-
Identifiers:
SMILES:
CC(C)C(N)CO
InChI:
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3
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 |
| molecular_mass | 103.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Valinol None | Legacy Database |
| cas-boiling-point | 181-186 °C @ Press: 720 Torr 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 None | Legacy Database |
| cas-inchi-key | InChIKey=NWYYWIJOWOLJNR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 31-32 °C None | Legacy Database |
| cas-name | (±)-Valinol None | Legacy Database |
| wikipedia-name | Valinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.89919999999999 | RDKit |
