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Molecule
3-Hydroxybutyric Acid
CAS: 625-71-8 · C4H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-71-8
- Molecular Formula
- C4H8O3
- Molecular Mass
- 104.10 g/mol
Identifiers
CAS Registry Number
625-71-8
SMILES
CC(O)CC(=O)O
InChI Key
WHBMMWSBFZVSSR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
Names and Synonyms
- 3-Hydroxybutyric Acid Synonym
- Butanoic acid, 3-hydroxy- Synonym
- Butyric acid, 3-hydroxy- Synonym
- 3-Hydroxybutanoic acid Synonym
- β-Hydroxybutyric acid Synonym
- β-Hydroxy-n-butyric acid Synonym
- 3-Hydroxybutyric acid Synonym
- β-Hydroxybutanoic acid Synonym
- (±)-β-Hydroxybutyric acid Synonym
- DL-β-Hydroxybutyric acid Synonym
- DL-3-Hydroxybutyric acid Synonym
- (±)-3-Hydroxybutyric acid Synonym
- (±)-3-Hydroxybutanoic acid Synonym
- (±)-3-Hydroxy-n-butyric acid Synonym
- NSC 3806 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.105 g/mol | RDKit | |
| 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 |
| -0.1581 | RDKit | |
| Molar Refractivity | 23.933599999999995 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
| Boiling Point | 125-130 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 104.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
