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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 Mass:
132.16 g/mol
Names and Synonyms:
2-Hydroxyisocaproic Acid
Pentanoic acid, 2-hydroxy-4-methyl-
Valeric acid, 2-hydroxy-4-methyl-
Leucic acid
2-Hydroxy-4-methylpentanoic acid
α-Hydroxyisocaproic acid
α-Hydroxy-iso-caproic acid
α-Hydroxyisocaproate
2-Hydroxyisocaproic acid
2-Hydroxy-4-methylvaleric acid
2-Hydroxyisohexanoic acid
(±)-α-Hydroxyisocaproic acid
DL-α-Hydroxyisocaproic acid
(±)-Leucinic acid
(±)-2-Hydroxyisohexanoic acid
DL-2-Hydroxy-4-methylpentanoic acid
DL-2-Hydroxyisocaproic acid
(±)-2-Hydroxyisocaproic acid
DL-Leucic acid
(±)-Leucic acid
Leucinic acid
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)
Key Properties
Melting Point
76-77 °C @ Solvent: Diethyl ether, Ligroine
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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Hydroxyisocaproic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LVRFTAZAXQPQHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | (±)-2-Hydroxyisocaproic acid | CAS Common Chemistry |
| 2-Hydroxyisocaproic acid | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.478 | RDKit |
| Molar Refractivity | 33.097599999999986 | RDKit |
