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Molecule
L-Leucic Acid
CAS: 13748-90-8 · C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13748-90-8
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
13748-90-8
SMILES
CC(C)C[C@H](O)C(=O)O
InChI Key
LVRFTAZAXQPQHI-YFKPBYRVSA-N
InChI
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
Names and Synonyms
- L-Leucic Acid Synonym
- Pentanoic acid, 2-hydroxy-4-methyl-, (2S)- Synonym
- Valeric acid, 2-hydroxy-4-methyl-, L-(+)- Synonym
- Pentanoic acid, 2-hydroxy-4-methyl-, (S)- Synonym
- (2S)-2-Hydroxy-4-methylpentanoic acid Synonym
- L-α-Hydroxyisocaproic acid Synonym
- L-2-Hydroxy-4-methylvaleric acid Synonym
- L-Leucic acid Synonym
- L-2-Hydroxyisocaproic acid Synonym
- (S)-Leucic acid Synonym
- S-2-Hydroxy-4-methylpentanoic acid Synonym
- (S)-2-Hydroxyisocaproic acid Synonym
- (+)-α-Hydroxyisocaproic acid Synonym
- (+)-2-Hydroxyisocaproic acid Synonym
- (2S)-Hydroxy-4-methylpentanoic acid Synonym
- (2S)-2-Hydroxy-4-methylpentanoic 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 | |
| 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)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LVRFTAZAXQPQHI-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 75-77 °C | CAS Common Chemistry |
| Name | L-Leucic 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
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8
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4
3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
