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3-Hydroxyisovaleric Acid
CAS: 625-08-1 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-08-1
Molecular Formula:
C5H10O3
Molecular Mass:
118.13 g/mol
Names and Synonyms:
3-Hydroxyisovaleric Acid
β-Hydroxy-β-methylbutyric acid
3-Methyl-3-hydroxybutyric acid
Butanoic acid, 3-hydroxy-3-methyl-
Butyric acid, 3-hydroxy-3-methyl-
3-Hydroxy-3-methylbutanoic acid
β-Hydroxyisovaleric acid
3-Hydroxyisovaleric acid
3-Hydroxy-3-methylbutyric acid
Identifiers:
SMILES:
CC(C)(O)CC(=O)O
InChI:
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
Key Properties
Boiling Point
162 °C
CAS Common Chemistry
Melting Point
<-32 °C
CAS Common Chemistry
Density
0.94 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 | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.06299418 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9384 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=AXFYFNCPONWUHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-32 °C | CAS Common Chemistry |
| Name | 3-Hydroxyisovaleric acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.23199999999999998 | RDKit |
| Molar Refractivity | 28.550599999999985 | RDKit |
