14-methylhexadecanoic acid

• ChemBase ID: 132814
• Molecular Formular: C17H34O2
• Molecular Mass: 270.45066
• Monoisotopic Mass: 270.25588033
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCC(CCCCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
• InChIKey: FXUKWLSZZHVEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methylhexadecanoic acid
• IUPAC Traditional name: (+)-14-methyl palmitic acid
• Synonyms: 14-Methylhexadecanoic acid

Database IDs

• CAS Number: 5918-29-6
• MDL Number: MFCD00214328
• PubChem SID: 162227091; 24896805
• PubChem CID: 22207

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8877964
• LogD (pH = 7.4): 4.128661
• Log P: 6.543602
• Molar Refractivity: 81.6322 cm^3
• Polarizability: 32.558167 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• 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