1-phenylhexan-1-one

• ChemBase ID: 137132
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: CCCCCC(=O)c1ccccc1
• Canonical SMILES: CCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
• InChIKey: MAHPVQDVMLWUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylhexan-1-one
• IUPAC Traditional name: 1-hexanone, 1-phenyl-
• Synonyms: Amyl phenyl ketone; Hexanophenone; n-Amyl phenyl ketone; Phenyl n-pentyl ketone; 1-phenylhexan-1-one; 戊基苯基酮; 苯己酮; 正己基苯酮

Database IDs

• CAS Number: 942-92-7
• EC Number: 213-394-6
• MDL Number: MFCD00009512
• Beilstein Number: 1908667
• PubChem SID: 24858833; 24895440; 162231397
• PubChem CID: 70337

CALCULATED PROPERTIES

• Acid pKa: 17.153809
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5651352
• LogD (pH = 7.4): 3.5651352
• Log P: 3.5651352
• Molar Refractivity: 54.8907 cm^3
• Polarizability: 21.458075 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-26 °C(lit.); 25-27°C; 26 - 28°C
• Boiling Point: 265 °C(lit.); 265°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.950; 0.958 g/mL at 25 °C(lit.)
• Refractive Index: 1.5105; n20/D 1.5105(lit.)
• Hydrophobicity(logP): 3.697

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 24/25; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99%; 98%; 99%; null%
• Linear Formula: C6H5CO(CH2)4CH3

DETAILS

Sigma Aldrich - H12455

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 311065

Application
HPLC standard