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2-Hydroxyisocaproic Acid
CAS: 498-36-2 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
498-36-2
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
2-Hydroxyisocaproic Acid
Leucinic acid
(±)-Leucic acid
DL-Leucic acid
(±)-2-Hydroxyisocaproic acid
DL-2-Hydroxyisocaproic acid
DL-2-Hydroxy-4-methylpentanoic acid
(±)-2-Hydroxyisohexanoic acid
(±)-Leucinic acid
DL-α-Hydroxyisocaproic acid
(±)-α-Hydroxyisocaproic acid
2-Hydroxyisohexanoic acid
2-Hydroxy-4-methylvaleric acid
2-Hydroxyisocaproic acid
α-Hydroxyisocaproate
α-Hydroxy-iso-caproic acid
α-Hydroxyisocaproic acid
2-Hydroxy-4-methylpentanoic acid
Leucic acid
Valeric acid, 2-hydroxy-4-methyl-
Pentanoic acid, 2-hydroxy-4-methyl-
Identifiers:
SMILES:
CC(C)CC(O)C(=O)O
InChI:
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Hydroxyisocaproic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C(O)CC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=LVRFTAZAXQPQHI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76-77 °C @ Solvent: Diethyl ether, Ligroine None | Legacy Database |
| cas-name | (±)-2-Hydroxyisocaproic acid None | Legacy Database |
| wikipedia-name | 2-Hydroxyisocaproic acid None | Legacy Database |
| LogP | 0.478 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.097599999999986 | RDKit |
