(2S)-2-(hydroxymethyl)hexanoic acid

• ChemBase ID: 797749
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)([C@@H](CCCC)CO)O
• Canonical SMILES: CCCC[C@H](C(=O)O)CO
• InChI: InChI=1S/C7H14O3/c1-2-3-4-6(5-8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
• InChIKey: ICBHDGOFKNWYJO-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(hydroxymethyl)hexanoic acid
• IUPAC Traditional name: (2S)-2-(hydroxymethyl)hexanoic acid
• Synonyms: (S)-2-Hydroxymethyl-hexanoic acid

Database IDs

• CAS Number: 752258-16-5

CALCULATED PROPERTIES

• Acid pKa: 4.7206326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22774191
• LogD (pH = 7.4): -1.5497942
• Log P: 1.0731113
• Molar Refractivity: 37.4228 cm^3
• Polarizability: 14.798881 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%