3,7,11,15-tetramethylhexadecanoic acid

• ChemBase ID: 105392
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
• Canonical SMILES: CC(CCCC(CC(=O)O)C)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
• InChIKey: RLCKHJSFHOZMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11,15-tetramethylhexadecanoic acid
• IUPAC Traditional name: phytanic acid
• Synonyms: PHYTANIC ACID; 3,7,11,15-Tetramethylhexadecanoic acid; Phytanic acid

Database IDs

• CAS Number: 14721-66-5
• MDL Number: MFCD00133772
• PubChem SID: 24898502; 162093649
• PubChem CID: 26840

CALCULATED PROPERTIES

• Acid pKa: 5.0408325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8163633
• LogD (pH = 7.4): 5.071989
• Log P: 7.4046593
• Molar Refractivity: 95.278 cm^3
• Polarizability: 38.092808 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96%; 98%

DETAILS

MP Biomedicals - 02159999

(3,7,11,15-Tetramethylhexadecan-1-oic acid)
Purity: 98%
Found in the tissue of individuals with Refsoms disease.

REFERENCES

• Muralidharan, V.B., et al., J. Biol. Chem., 259: 13026 (1984).