3-hydroxyhexadecanoic acid

• ChemBase ID: 132901
• Molecular Formular: C16H32O3
• Molecular Mass: 272.42348
• Monoisotopic Mass: 272.23514488
• SMILES: CCCCCCCCCCCCCC(CC(=O)O)O
• Canonical SMILES: CCCCCCCCCCCCCC(CC(=O)O)O
• InChI: InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
• InChIKey: CBWALJHXHCJYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyhexadecanoic acid
• IUPAC Traditional name: β-hydroxyhexadecanoic acid
• Synonyms: 3-Hydroxyhexadecanoic acid; DL-β-Hydroxypalmitic acid

Database IDs

• CAS Number: 928-17-6
• MDL Number: MFCD00171638
• PubChem SID: 162227178; 24895643
• PubChem CID: 301590

CALCULATED PROPERTIES

• Acid pKa: 4.67185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.138338
• LogD (pH = 7.4): 2.3605225
• Log P: 5.0257716
• Molar Refractivity: 78.5991 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%