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Molecule
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
Identifiers
CAS Registry Number
498-36-2
SMILES
CC(C)CC(O)C(=O)O
InChI Key
LVRFTAZAXQPQHI-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
Names and Synonyms
- 2-Hydroxyisocaproic Acid Systematic Name
- Pentanoic acid, 2-hydroxy-4-methyl- Synonym
- Valeric acid, 2-hydroxy-4-methyl- Synonym
- Leucic acid Synonym
- 2-Hydroxy-4-methylpentanoic acid Synonym
- α-Hydroxyisocaproic acid Synonym
- α-Hydroxy-iso-caproic acid Synonym
- α-Hydroxyisocaproate Synonym
- 2-Hydroxyisocaproic acid Synonym
- 2-Hydroxy-4-methylvaleric acid Synonym
- 2-Hydroxyisohexanoic acid Synonym
- (±)-α-Hydroxyisocaproic acid Synonym
- DL-α-Hydroxyisocaproic acid Synonym
- (±)-Leucinic acid Synonym
- (±)-2-Hydroxyisohexanoic acid Synonym
- DL-2-Hydroxy-4-methylpentanoic acid Synonym
- DL-2-Hydroxyisocaproic acid Synonym
- (±)-2-Hydroxyisocaproic acid Synonym
- DL-Leucic acid Synonym
- (±)-Leucic acid Synonym
- Leucinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
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 = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
