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3-Amino-1,2-Propanediol
CAS: 616-30-8 | C3H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-30-8
Molecular Formula:
C3H9NO2
Molecular Weight:
91.11 g/mol
Names and Synonyms:
3-Amino-1,2-Propanediol
Synonym
1,2-Propanediol, 3-amino-
Synonym
3-Amino-1,2-propanediol
Synonym
2,3-Dihydroxypropylamine
Synonym
1-Amino-2,3-propanediol
Synonym
1-Aminoglycerol
Synonym
1-Amino-2,3-dihydroxypropane
Synonym
3-Amino-2-hydroxy-1-propanol
Synonym
3-Amino-1,2-dihydroxypropane
Synonym
Isoserinol
Synonym
(RS)-3-Amino-1,2-propanediol
Synonym
(±)-3-Amino-1,2-propanediol
Synonym
(±)-3-Amino-1,2-dihydroxypropane
Synonym
2,3-Dihydroxypropanamine
Synonym
NSC 67381
Synonym
1,2-Dihydroxy-3-aminopropane
Synonym
3-Amino-2-hydroxypropanol
Synonym
2,3-Dihydroxypropan-1-amine
Synonym
Identifiers:
SMILES:
NCC(O)CO
InChI:
InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
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 | 91.11 g/mol | Legacy Database |
| cas-boiling-point | 95-98 °C @ Press: 3 x 10-3 Torr None | Legacy Database |
| cas-canonical-smile | OCC(O)CN None | Legacy Database |
| cas-inchi | InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 55-57 °C None | Legacy Database |
| cas-name | 3-Amino-1,2-propanediol None | Legacy Database |
| LogP | -1.7017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 91.11 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 91.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 66.48 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.146999999999995 | RDKit |