methyl 15-methylhexadecanoate

• ChemBase ID: 133274
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CC(C)CCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
• InChIKey: BNHKXOIJKIMOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 15-methylhexadecanoate
• IUPAC Traditional name: methyl 15-methylhexadecanoate
• Synonyms: 15-Methylhexadecanoic acid methyl ester; 15-Methylpalmitic acid methyl ester; Methyl 15-methylpalmitate

Database IDs

• CAS Number: 6929-04-0
• MDL Number: MFCD00083428
• PubChem SID: 24897103; 162227551
• PubChem CID: 522345

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.689496
• LogD (pH = 7.4): 6.689496
• Log P: 6.689496
• Molar Refractivity: 86.4013 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (capillary GC)