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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 Mass:
91.11 g/mol
Names and Synonyms:
3-Amino-1,2-Propanediol
1,2-Propanediol, 3-amino-
3-Amino-1,2-propanediol
2,3-Dihydroxypropylamine
1-Amino-2,3-propanediol
1-Aminoglycerol
1-Amino-2,3-dihydroxypropane
3-Amino-2-hydroxy-1-propanol
3-Amino-1,2-dihydroxypropane
Isoserinol
(RS)-3-Amino-1,2-propanediol
(±)-3-Amino-1,2-propanediol
(±)-3-Amino-1,2-dihydroxypropane
2,3-Dihydroxypropanamine
NSC 67381
1,2-Dihydroxy-3-aminopropane
3-Amino-2-hydroxypropanol
2,3-Dihydroxypropan-1-amine
Identifiers:
SMILES:
NCC(O)CO
InChI:
InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
Key Properties
Boiling Point
95-98 °C @ Press: 3 x 10-3 Torr
CAS Common Chemistry
Melting Point
55-57 °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 | 91.11 g/mol | CAS Common Chemistry |
| 91.063328528 g/mol | RDKit | |
| Boiling Point | 95-98 °C @ Press: 3 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-57 °C | CAS Common Chemistry |
| Name | 3-Amino-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -1.7017 | RDKit |
| Molar Refractivity | 22.146999999999995 | RDKit |
