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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 Mass:
90.08 g/mol
Names and Synonyms:
3-Hydroxypropionic Acid
Propanoic acid, 3-hydroxy-
Hydracrylic acid
3-Hydroxypropanoic acid
β-Hydroxypropionic acid
3-Hydroxypropionic acid
β-Lactic acid
Ethylenelactic acid
2-Deoxyglyceric acid
Identifiers:
SMILES:
O=C(O)CCO
InChI:
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
Key Properties
Boiling Point
179-180.5 °C @ Press: 765 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.20 g/cm³
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 | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| 90.031694052 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1989 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hydroxypropionic_acid | CAS Common Chemistry |
| Boiling Point | 179-180.5 °C @ Press: 765 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Hydroxypropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.5466 | RDKit |
| Molar Refractivity | 19.3386 | RDKit |
