3-methylcyclopentadecan-1-one

• ChemBase ID: 105241
• Molecular Formular: C16H30O
• Molecular Mass: 238.4088
• Monoisotopic Mass: 238.22966558
• SMILES: CC1CCCCCCCCCCCCC(=O)C1
• Canonical SMILES: CC1CCCCCCCCCCCCC(=O)C1
• InChI: InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3
• InChIKey: ALHUZKCOMYUFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentadecan-1-one
• IUPAC Traditional name: cyclopentadecanone, 3-methyl-
• Synonyms: 3-Methylcyclopentadecanone; MUSCONE

Database IDs

• CAS Number: 541-91-3
• EC Number: 208-795-8
• PubChem SID: 162092582
• PubChem CID: 10947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7763314
• LogD (pH = 7.4): 5.7763314
• Log P: 5.7763314
• Molar Refractivity: 74.205 cm^3
• Polarizability: 29.570528 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen, Protect from light, Avoid excess heat
• RTECS: GY0950000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159186

Purity: 99%
Cytochrome P^450 inducer in rats.

REFERENCES

• Peng, R., et al., Biochem. Pharmacol. , 35 : 1391 (1986).
• Tanaka, E., et al., ibid. , 41 : 472 (1991).