1-phenylnonan-1-one

• ChemBase ID: 86969
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: O=C(c1ccccc1)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
• InChIKey: PFUPABFCHVRLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylnonan-1-one
• IUPAC Traditional name: 1-phenylnonan-1-one
• Synonyms: 1-phenylnonan-1-one; n-OCTYL PHENYL KETONE; n-Octyl phenyl ketone; Nonanophenone; 正壬酰基苯

Database IDs

• CAS Number: 6008-36-2
• EC Number: 227-861-7
• MDL Number: MFCD00048965
• Beilstein Number: 2047454
• PubChem SID: 162074085
• PubChem CID: 80108

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8988414
• LogD (pH = 7.4): 4.8988414
• Log P: 4.8988414
• Molar Refractivity: 68.6937 cm^3
• Polarizability: 26.998056 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14°C
• Boiling Point: 139-140°C/2mm
• Flash Point: >110°C(230°F)
• Density: 0.940
• Refractive Index: 1.5060

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05204935

MP Biomedicals Rare Chemical collection