(2S)-2-hydroxy-4-methylpentanoic acid

• ChemBase ID: 107132
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CC(C)C[C@H](O)C(=O)O
• Canonical SMILES: O[C@H](C(=O)O)CC(C)C
• 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
• InChIKey: LVRFTAZAXQPQHI-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-methylpentanoic acid
• IUPAC Traditional name: (+)-α-hydroxyisocaproate
• Synonyms: (S)-2-Hydroxy-4-methylpentanoic acid; L-α-HYDROXYISOCAPROIC ACID; 2-Hydroxy-4-methylvaleric acid; L-2-Hydroxy-4-methylpentanoic acid; L-Leucic acid; (S)-(-)-2-Hydroxyisocaproic acid; 2-羟基-4-甲基戊酸; L-2-羟基-4-甲基戊酸; L-白氨酸; L-α-羟基异己酸

Database IDs

• CAS Number: 13748-90-8
• EC Number: 237-329-6
• MDL Number: MFCD00064214
• PubChem SID: 24853146; 162093247
• PubChem CID: 83697

CALCULATED PROPERTIES

• Acid pKa: 4.2578073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4818561
• LogD (pH = 7.4): -2.211023
• Log P: 0.7822806
• Molar Refractivity: 32.5134 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.)
• Optical Rotation: [α]22/D -26.3°, c = 1 in 1 M NaOH

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)2CHCH2CH(OH)CO2H

DETAILS

Sigma Aldrich - 219827

Packaging
1 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 219827.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.