1-phenyldecan-1-one

• ChemBase ID: 150941
• Molecular Formular: C16H24O
• Molecular Mass: 232.36116
• Monoisotopic Mass: 232.18271539
• SMILES: CCCCCCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C16H24O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3
• InChIKey: QQXJNLYVPPBERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyldecan-1-one
• IUPAC Traditional name: 1-phenyldecan-1-one
• Synonyms: Decanophenone; Nonyl phenyl ketone; n-Nonyl phenyl ketone; Decanophenone; 苯癸酮; 壬基苯基酮; 癸酮

Database IDs

• CAS Number: 6048-82-4
• EC Number: 227-946-9
• MDL Number: MFCD00009582
• Beilstein Number: 2048790
• PubChem SID: 24858509; 162245100; 24853869
• PubChem CID: 80148

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.34341
• LogD (pH = 7.4): 5.34341
• Log P: 5.34341
• Molar Refractivity: 73.2947 cm^3
• Polarizability: 28.844812 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.); 34-36°C
• Boiling Point: 165-167°C/7mm; 168 °C/5 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 98%; 98+%
• Linear Formula: C6H5CO(CH2)8CH3

DETAILS

Sigma Aldrich - 232009

Packaging
25 g in glass bottle

Sigma Aldrich - 311286

Application
HPLC standard
Packaging
2 g in glass bottle