2,6,10-trimethyldodecane

• ChemBase ID: 81144
• Molecular Formular: C15H32
• Molecular Mass: 212.41458
• Monoisotopic Mass: 212.25040102
• SMILES: CC(CCCC(C)CCCC(CC)C)C
• Canonical SMILES: CCC(CCCC(CCCC(C)C)C)C
• InChI: InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3
• InChIKey: YFHFHLSMISYUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,10-trimethyldodecane
• IUPAC Traditional name: farnesane
• Synonyms: 2,6,10-Trimethyldodecane; Farnesan; Farnesane; 2,6,10-Trimethyldodecane

Database IDs

• CAS Number: 3891-98-3
• MDL Number: MFCD00027077
• PubChem SID: 162068263
• PubChem CID: 19773

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.659607
• LogD (pH = 7.4): 6.659607
• Log P: 6.659607
• Molar Refractivity: 70.66 cm^3
• Polarizability: 28.4516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant

DETAILS

Toronto Research Chemicals - F102380

Farnesane is an antimicrobial agent.

REFERENCES

• Brown, J., et al.: J. Agric. Sci., 132, 281 (1999)
• Afsharypuor, S., et al.: J. Essent. Oil Res., 17, 440, (1999)
• Vuddhakul, V., et al.: Food Microbiol., 24, 413 (1999)