Back to Search
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 Mass:
119.16 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
Key Properties
Boiling Point
152.5 °C
CAS Common Chemistry
Melting Point
37.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.16 g/mol | CAS Common Chemistry |
| 119.16399999999997 g/mol | RDKit | |
| 119.094628656 g/mol | RDKit | |
| Boiling Point | 152.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(N)(CO)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOAOAKDONABGPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | 2-Amino-2-ethyl-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -0.9215000000000002 | RDKit |
| Molar Refractivity | 31.38099999999999 | RDKit |
