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3-Hydroxypropionic Acid
CAS: 503-66-2 | C3H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-66-2
Molecular Formula:
C3H6O3
Molecular Weight:
90.078 g/mol
Names and Synonyms:
3-Hydroxypropionic Acid
Synonym
Propanoic acid, 3-hydroxy-
Synonym
Hydracrylic acid
Synonym
3-Hydroxypropanoic acid
Synonym
β-Hydroxypropionic acid
Synonym
3-Hydroxypropionic acid
Synonym
β-Lactic acid
Synonym
Ethylenelactic acid
Synonym
2-Deoxyglyceric acid
Synonym
Identifiers:
SMILES:
O=C(O)CCO
InChI:
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.078 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 57.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5466 | RDKit |
| molecular_mass | 90.08 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Hydroxypropionic_acid None | Legacy Database |
| cas-boiling-point | 179-180.5 °C @ Press: 765 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCO None | Legacy Database |
| cas-density | 1.1989 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | 3-Hydroxypropionic acid None | Legacy Database |
| wikipedia-name | 3-Hydroxypropionic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.3386 | RDKit |