(6R,10R)-6,10,14-trimethylpentadecan-2-one

• ChemBase ID: 305749
• Molecular Formular: C18H36O
• Molecular Mass: 268.47784
• Monoisotopic Mass: 268.27661577
• SMILES: CC(CCC[C@H](CCC[C@H](CCCC(=O)C)C)C)C
• Canonical SMILES: C[C@H](CCCC(C)C)CCC[C@H](CCCC(=O)C)C
• InChI: InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17-/m1/s1
• InChIKey: WHWDWIHXSPCOKZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,10R)-6,10,14-trimethylpentadecan-2-one
• IUPAC Traditional name: (6R,10R)-6,10,14-trimethylpentadecan-2-one
• Synonyms: Phytone

Database IDs

• CAS Number: 502-69-2

CALCULATED PROPERTIES

• Acid pKa: 19.643326
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5581284
• LogD (pH = 7.4): 6.5581284
• Log P: 6.5581284
• Molar Refractivity: 85.0785 cm^3
• Polarizability: 34.003025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 97.0