2-hydroxyhexadecanoic acid

• ChemBase ID: 132359
• Molecular Formular: C16H32O3
• Molecular Mass: 272.42348
• Monoisotopic Mass: 272.23514488
• SMILES: CCCCCCCCCCCCCCC(C(=O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCC(C(=O)O)O
• InChI: InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
• InChIKey: JGHSBPIZNUXPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyhexadecanoic acid
• IUPAC Traditional name: 2-hydroxy palmitic acid
• Synonyms: 2-Hydroxypalmitic acid; DL-α-Hydroxypalmitic acid; 2-Hydroxyhexadecanoic acid

Database IDs

• CAS Number: 764-67-0
• EC Number: 212-129-1
• MDL Number: MFCD00014343
• PubChem SID: 162226636; 24895781
• PubChem CID: 92836

CALCULATED PROPERTIES

• Acid pKa: 4.2555575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1192636
• LogD (pH = 7.4): 2.3906205
• Log P: 5.3855166
• Molar Refractivity: 78.5758 cm^3
• Polarizability: 31.326 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (capillary GC)