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3-Hydroxybutyric Acid
CAS: 625-71-8 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-71-8
Molecular Formula:
C4H8O3
Molecular Mass:
104.10 g/mol
Names and Synonyms:
3-Hydroxybutyric Acid
Butanoic acid, 3-hydroxy-
Butyric acid, 3-hydroxy-
3-Hydroxybutanoic acid
β-Hydroxybutyric acid
β-Hydroxy-n-butyric acid
3-Hydroxybutyric acid
β-Hydroxybutanoic acid
(±)-β-Hydroxybutyric acid
DL-β-Hydroxybutyric acid
DL-3-Hydroxybutyric acid
(±)-3-Hydroxybutyric acid
(±)-3-Hydroxybutanoic acid
(±)-3-Hydroxy-n-butyric acid
NSC 3806
Identifiers:
SMILES:
CC(O)CC(=O)O
InChI:
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
Key Properties
Boiling Point
125-130 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
46 °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 | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.047344116 g/mol | RDKit | |
| Boiling Point | 125-130 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 3-Hydroxybutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.15809999999999996 | RDKit |
| Molar Refractivity | 23.933599999999995 | RDKit |
