hexadecanoic acid

• ChemBase ID: 131733
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: C(CCCCCC)CCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
• InChIKey: IPCSVZSSVZVIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecanoic acid
• IUPAC Traditional name: palmitic acid
• Synonyms: Palmitic acid-[9,10-3H]

Database IDs

• CAS Number: 3343-33-7
• MDL Number: MFCD00214361
• PubChem SID: 162226010; 24898150
• PubChem CID: 134554

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.600777
• LogD (pH = 7.4): 3.8416421
• Log P: 6.2565827
• Molar Refractivity: 77.0836 cm^3
• Polarizability: 30.713764 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); R
• UN Number: 2910
• German water hazard class: 1
• Hazard Class: 7
• Risk Statements: 11
• Safety Statements: 16
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... FABP2(2169), FABP3(2170), FABP4(2167), FABP5L7(728641)

Product Information

• Extent of Labeling: 30-60 Ci/mmol
• Shipped in: dry ice