pentadecan-7-one

• ChemBase ID: 295960
• Molecular Formular: C15H30O
• Molecular Mass: 226.3981
• Monoisotopic Mass: 226.22966558
• SMILES: CCCCCCCCC(=O)CCCCCC
• Canonical SMILES: CCCCCCCCC(=O)CCCCCC
• InChI: InChI=1S/C15H30O/c1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2/h3-14H2,1-2H3
• InChIKey: VUXXXYMMZBAUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecan-7-one
• IUPAC Traditional name: pentadecan-7-one
• Synonyms: n-Hexyl n-octyl ketone; 7-Pentadecanone; 7-十五酮

Database IDs

• CAS Number: 6064-38-6
• MDL Number: MFCD00027335
• PubChem SID: 180681491
• PubChem CID: 292625

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

Physical Property

• Melting Point: 30-32°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%