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(2S)-3-[(1,1-Dimethylethyl)Amino]-1,2-Propanediol
CAS: 30315-46-9 | C7H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30315-46-9
Molecular Formula:
C7H17NO2
Molecular Weight:
147.218 g/mol
Names and Synonyms:
(2S)-3-[(1,1-Dimethylethyl)Amino]-1,2-Propanediol
1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (2S)-
1,2-Propanediol, 3-(tert-butylamino)-, (S)-(-)-
1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (S)-
(2S)-3-[(1,1-Dimethylethyl)amino]-1,2-propanediol
(S)-3-(tert-Butylamino)-1,2-propanediol
(S)-1-tert-Butylamino-2,3-propanediol
(2S)-3-(tert-Butylamino)propane-1,2-diol
Identifiers:
SMILES:
CC(C)(C)NC[C@H](O)CO
InChI:
InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.22 g/mol | Legacy Database |
| cas-canonical-smile | OCC(O)CNC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JWBMVCAZXJMSOX-LURJTMIESA-N None | Legacy Database |
| cas-melting-point | 83.5-85.0 °C @ Solvent: Hexane None | Legacy Database |
| cas-name | (2S)-3-[(1,1-Dimethylethyl)amino]-1,2-propanediol None | Legacy Database |
| LogP | -0.2722999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.218 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.125928784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 52.489999999999995 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.8483 | RDKit |
