2-hydroxyhexanoic acid

• ChemBase ID: 148111
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CCCCC(C(=O)O)O
• Canonical SMILES: CCCCC(C(=O)O)O
• InChI: InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
• InChIKey: NYHNVHGFPZAZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyhexanoic acid
• IUPAC Traditional name: hydroxyhexanoate
• Synonyms: DL-α-Hydroxycaproic acid; 2-Hydroxyhexanoic acid; DL-α-羟基己酸; 2-羟基己酸

Database IDs

• CAS Number: 6064-63-7
• EC Number: 227-991-4
• MDL Number: MFCD00004584
• PubChem SID: 24853144; 162242288
• PubChem CID: 99824

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.32417455
• LogD (pH = 7.4): -2.0533743
• Log P: 0.9398302
• Molar Refractivity: 32.5658 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2579474
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 60-62 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3CH(OH)CO2H

DETAILS

Sigma Aldrich - 219800

Packaging
1 g in glass bottle