14-methylpentadecanoic acid

• ChemBase ID: 132767
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CC(C)CCCCCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
• InChIKey: ZONJATNKKGGVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methylpentadecanoic acid
• IUPAC Traditional name: isopalmitic acid
• Synonyms: 14-Methylpentadecanoic acid; Isopalmitic acid

Database IDs

• CAS Number: 4669-02-7
• MDL Number: MFCD00083429
• PubChem SID: 162227044; 24897116
• PubChem CID: 36247

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.443228
• LogD (pH = 7.4): 3.6840928
• Log P: 6.0990334
• Molar Refractivity: 77.0312 cm^3
• Polarizability: 30.713764 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (capillary GC)