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Molecule
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
Identifiers
CAS Registry Number
2134-29-4
SMILES
O=CCCO
InChI Key
AKXKFZDCRYJKTF-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2
Names and Synonyms
- Reuterin Synonym
- Propanal, 3-hydroxy- Synonym
- Hydracrylaldehyde Synonym
- 3-Hydroxypropanal Synonym
- Hydracrolein Synonym
- 3-Hydroxypropionaldehyde Synonym
- β-Hydroxypropanal Synonym
- β-Hydroxypropionaldehyde Synonym
- Reuterin Synonym
- 3-Oxo-1-propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.08 g/mol | CAS Common Chemistry |
| 74.079 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Reuterin | 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 |
| -0.4323 | RDKit | |
| Molar Refractivity | 17.7668 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 74.036779432 g/mol | RDKit |
| Boiling Point | 90 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 74.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2.
