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Beta-Hydroxybutyric Acid
CAS: 300-85-6 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300-85-6
Molecular Formula:
C4H8O3
Molecular Weight:
104.10499999999999 g/mol
Names and Synonyms:
Beta-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)
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 | 104.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | -0.15809999999999996 | RDKit |
| molecular_mass | 104.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Beta-Hydroxybutyric_acid None | Legacy Database |
| cas-boiling-point | 125-130 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CC(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=WHBMMWSBFZVSSR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 46 °C None | Legacy Database |
| cas-name | 3-Hydroxybutyric acid None | Legacy Database |
| wikipedia-name | beta-Hydroxybutyric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.933599999999995 | RDKit |
