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Reuterin
CAS: 2134-29-4 | C3H6O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2134-29-4
Molecular Formula:
C3H6O2
Molecular Mass:
74.08 g/mol
Names and Synonyms:
Reuterin
Propanal, 3-hydroxy-
Hydracrylaldehyde
3-Hydroxypropanal
Hydracrolein
3-Hydroxypropionaldehyde
β-Hydroxypropanal
β-Hydroxypropionaldehyde
Reuterin
3-Oxo-1-propanol
Identifiers:
SMILES:
O=CCCO
InChI:
InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2
Key Properties
Boiling Point
90 °C @ Press: 18 Torr
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 | 74.08 g/mol | CAS Common Chemistry |
| 74.079 g/mol | RDKit | |
| 74.036779432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Reuterin | CAS Common Chemistry |
| Boiling Point | 90 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Reuterin | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.43229999999999996 | RDKit |
| Molar Refractivity | 17.7668 | RDKit |
