methyl 3,7,11,15-tetramethylhexadecanoate

• ChemBase ID: 155218
• Molecular Formular: C21H42O2
• Molecular Mass: 326.55698
• Monoisotopic Mass: 326.31848058
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC
• Canonical SMILES: COC(=O)CC(CCCC(CCCC(CCCC(C)C)C)C)C
• InChI: InChI=1S/C21H42O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h17-20H,7-16H2,1-6H3
• InChIKey: LAWJUFPULQZGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,7,11,15-tetramethylhexadecanoate
• IUPAC Traditional name: methyl 3,7,11,15-tetramethylhexadecanoate
• Synonyms: 3,7,11,15-Tetramethylhexadecanoic acid methyl ester; Phytanic acid methyl ester

Database IDs

• CAS Number: 1118-77-0
• MDL Number: MFCD00214370
• PubChem SID: 24898459; 162249356
• PubChem CID: 568163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5505533
• LogD (pH = 7.4): 7.5505533
• Log P: 7.5505533
• Molar Refractivity: 100.0471 cm^3
• Polarizability: 40.19939 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• 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: ≥95%
• Empirical Formula (Hill Notation): C21H42O2