Back to Search
Serinol
CAS: 534-03-2 | C3H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
534-03-2
Molecular Formula:
C3H9NO2
Molecular Mass:
91.11 g/mol
Names and Synonyms:
Serinol
1,3-Propanediol, 2-amino-
2-Amino-1,3-propanediol
Serinol
1,3-Dihydroxyisopropylamine
2-Aminoglycerol
1,3-Dihydroxy-2-propylamine
2-Amino-1,3-dihydroxypropane
2-Hydroxy-1-(hydroxymethyl)ethylamine
NSC 93746
2-Aminopropane-1,3-diol
1,3-Dihydroxypropan-2-amine
Identifiers:
SMILES:
NC(CO)CO
InChI:
InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2
Key Properties
Boiling Point
115-120 °C @ Press: 0.06 Torr
CAS Common Chemistry
Melting Point
128 °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 | 115-120 °C @ Press: 0.06 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KJJPLEZQSCZCKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Serinol | 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 |
