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2-(Isopropylamino)Ethanol
CAS: 109-56-8 | C5H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-56-8
Molecular Formula:
C5H13NO
Molecular Weight:
103.16499999999999 g/mol
Names and Synonyms:
2-(Isopropylamino)Ethanol
Ethanol, 2-[(1-methylethyl)amino]-
Ethanol, 2-(isopropylamino)-
2-[(1-Methylethyl)amino]ethanol
2-(Isopropylamino)ethanol
2-(Monoisopropylamino)ethanol
N-(Hydroxyethyl)isopropylamine
N-Isopropylaminoethanol
N-Isopropylethanolamine
2-(N-Isopropylamino)ethanol
NSC 1090
NSC 128124
N-(2-Hydroxyethyl)isopropylamine
N-Isopropyl-2-hydroxyethylamine
2-(Isopropylamino)-1-ethanol
2-[(Propan-2-yl)amino]ethan-1-ol
2-(Propan-2-ylamino)ethanol
Identifiers:
SMILES:
CC(C)NCCO
InChI:
InChI=1S/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3
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 | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.023299999999999987 | RDKit |
| molecular_mass | 103.16 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 173 °C None | Legacy Database |
| cas-canonical-smile | OCCNC(C)C None | Legacy Database |
| cas-density | 0.8977 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RILLZYSZSDGYGV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 128.5 °C None | Legacy Database |
| cas-name | 2-(Isopropylamino)ethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.224499999999985 | RDKit |
