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2-Amino-2-Ethyl-1,3-Propanediol
CAS: 115-70-8 | C5H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-70-8
Molecular Formula:
C5H13NO2
Molecular Weight:
119.16399999999997 g/mol
Names and Synonyms:
2-Amino-2-Ethyl-1,3-Propanediol
1,3-Propanediol, 2-amino-2-ethyl-
2-Amino-2-ethyl-1,3-propanediol
AEPD
2-Amino-2-ethylpropanediol
2-Ethyl-2-aminopropanediol
2-Ethyl-2-amino-1,3-propanediol
NSC 8803
(1,1-Bis(hydroxymethyl)propyl)amine
AEPD-VOX 1000
VOX 1000
2-Amino-2-ethylpropan-1,3-diol
Identifiers:
SMILES:
CCC(N)(CO)CO
InChI:
InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3
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 | 119.16399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 66.48 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9215000000000002 | RDKit |
| molecular_mass | 119.16 g/mol | Legacy Database |
| cas-boiling-point | 152.5 °C None | Legacy Database |
| cas-canonical-smile | OCC(N)(CO)CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IOAOAKDONABGPZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 37.5 °C None | Legacy Database |
| cas-name | 2-Amino-2-ethyl-1,3-propanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.38099999999999 | RDKit |
