pentadecan-8-one

• ChemBase ID: 109078
• Molecular Formular: C15H30O
• Molecular Mass: 226.3981
• Monoisotopic Mass: 226.22966558
• SMILES: CCCCCCCC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)CCCCCCC
• InChI: InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3
• InChIKey: PQYGSSYFJIJDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecan-8-one
• IUPAC Traditional name: 8-pentadecanone
• Synonyms: DI-n-HEPTYL KETONE

Database IDs

• CAS Number: 818-23-5
• EC Number: 212-450-7
• PubChem SID: 162094655
• PubChem CID: 13162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.953038
• LogD (pH = 7.4): 5.953038
• Log P: 5.953038
• Molar Refractivity: 71.4586 cm^3
• Polarizability: 28.463512 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RZ2000000

DETAILS

MP Biomedicals - 05209745

MP Biomedicals Rare Chemical collection