1-phenyloctan-1-one

• ChemBase ID: 151405
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: CCCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3
• InChIKey: UDEVCZRUNOLVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyloctan-1-one
• IUPAC Traditional name: 1-octanone, 1-phenyl-
• Synonyms: Caprylophenone; Octanophenone; Octanophenone; Caprylophenone; 1-phenyloctan-1-one; n-Heptyl phenyl ketone; 辛基酰苯; 苯辛酮; 苯辛酮; 辛基酰苯; 正辛酰基苯

Database IDs

• CAS Number: 1674-37-9
• EC Number: 216-817-2
• MDL Number: MFCD00003554
• Beilstein Number: 1868534
• PubChem SID: 162245559; 24859188
• PubChem CID: 74291

CALCULATED PROPERTIES

• Acid pKa: 17.150486
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4542723
• LogD (pH = 7.4): 4.4542723
• Log P: 4.4542723
• Molar Refractivity: 64.0927 cm^3
• Polarizability: 25.15134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21.5-23.5 °C(lit.); 22 - 24°C; 22-24°C
• Boiling Point: 285°C; 285-290 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.93 g/mL at 20 °C(lit.); 0.936 g/mL at 25 °C(lit.); 0.938
• Refractive Index: 1.5040; n20/D 1.504; n20/D 1.5044(lit.)
• Hydrophobicity(logP): 4.755

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); ≥99%; 98%; null%
• Grade: purum
• Linear Formula: CH3(CH2)4COC6H5

DETAILS

Sigma Aldrich - 319775

Packaging
5 g in glass bottle

Sigma Aldrich - 21635

Caution
may discolor to yellow on storage