1-phenylpentan-1-one

• ChemBase ID: 78444
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=C(c1ccccc1)CCCC
• Canonical SMILES: CCCCC(=O)c1ccccc1
• InChI: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
• InChIKey: XKGLSKVNOSHTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpentan-1-one
• IUPAC Traditional name: valerophenone
• Synonyms: 1-Phenyl-1-pentanone; NSC 58959; Pentanophenone; Phenyl Butyl Ketone; n-Butyl Phenyl Ketone; n-Valerophenone; Valerophenone; 1-phenylpentan-1-one; 1-Phenylpentan-1-one; Valerophenone 99%; Butyl phenyl ketone; VALEROPHENONE; Valerophenone; n-Butyl phenyl ketone; 戊苯酮; 丁基苯酮; 苯戊酮

Database IDs

• CAS Number: 1009-14-9
• EC Number: 213-767-3; 215-041-1
• MDL Number: MFCD00009480
• Beilstein Number: 1907717
• PubChem SID: 162043211; 24900762
• PubChem CID: 66093
• CHEBI ID: 36812
• CHEMBL: 372105
• Chemspider ID: 59482
• Wikipedia Title: Valerophenone

CALCULATED PROPERTIES

• Log P: 3.1205666
• Molar Refractivity: 50.2897 cm^3
• Polarizability: 19.611553 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.188925
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1205666
• LogD (pH = 7.4): 3.1205666

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colorless Oil
• Melting Point: -9.4 °C; -9°C
• Boiling Point: 105-107°C; 105-107°C/5mm; 105–107 °C at 5 mmHg; 244-245 °C(lit.); 244-245°C
• Flash Point: 102 °C; 102°C; 102.7°C; 102°C(215°F); 215.6 °F; 216 °F
• Density: 0.975 g/mL at 20 °C(lit.); 0.978; 0.988; 0.988 g/cm^3; 0.988 g/ml
• Refractive Index: 1.5143; n20/D 1.5143(lit.); n20/D 1.515

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: Irritant
• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 是
• NFPA704:
  

  1

  2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: C6H5CO(CH2)3CH3

DETAILS

MP Biomedicals - 05219786

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158267

1 ml = approx. 0.99 g

Sigma Aldrich - V659

Packaging
10, 25, 100 g in glass bottle

Toronto Research Chemicals - V091450

Valerophenone is an aromatic ketone that is often used as a tool in the study of various photochemical processes. Valerophenone is also an inhibitor of the enzyme carbonyl reductase.

REFERENCES

• Lewis, F.D.: Mol. Photochem., 4, 49 (1972)
• Turro, N.J. et al.: Photochem. Photobiol., 26, 413 (1972)
• Imamura,Y. et al.: J. Enzyme Inhib. Med. Chem., 22, 105 (1972)