6,10,14-trimethylpentadecan-2-one

• ChemBase ID: 76761
• Molecular Formular: C18H36O
• Molecular Mass: 268.47784
• Monoisotopic Mass: 268.27661577
• SMILES: O=C(CCCC(CCCC(CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCCC(C)C)CCCC(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
• InChIKey: WHWDWIHXSPCOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10,14-trimethylpentadecan-2-one
• IUPAC Traditional name: 6,10,14-trimethylpentadecan-2-one
• Synonyms: Fitone; Hexahydrofarnezylacetone; 6,10,14-Trimethylpentadecan-2-one; Hexahydrofarnesyl Acetone; Perhydrofarnesyl Acetone; (±)-Phytone; 6,10,14-Trimethyl-2-pentadecanone; 6,10,14-Trimethylpentadecan-2-one

Database IDs

• CAS Number: 502-69-2
• MDL Number: MFCD00065420
• PubChem SID: 162041664
• PubChem CID: 10408

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

• Boiling Point: 159-161°C/5mm
• Density: 0.8368
• Refractive Index: 1.4482

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - P227550

Perhydrofarnesyl Acetone is used as a flavor and fragrance agent, it is often used in jasmine compositions.

REFERENCES

• Toda, H. et al.: Dev. Food Sci., 17, 181 (1988)
• Maggi, F. et al.: Food Chem., 113, 216 (1988)
• Maggi, F. et al.: Chem. Biodiv., 8, 2057 (1988)