1-(4-propylphenyl)ethan-1-one

• ChemBase ID: 77603
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=C(c1ccc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H14O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-8H,3-4H2,1-2H3
• InChIKey: ZNBVIYMIVFKTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-propylphenyl)ethanone
• Synonyms: 4'-Propylacetophenone; 4'-n-Propylacetophenone; 1-(4-Propylphenyl)ethanone; 1-Acetyl-4-propylbenzene; 4'-Propylacetophenone; Methyl 4-propylphenyl ketone; NSC 172873; p-Propylacetophenone; p-n-Propylacetophenone; 4-n-Propylacetophenone; 4-正丙基苯乙酮

Database IDs

• CAS Number: 2932-65-2
• EC Number: 220-903-5
• MDL Number: MFCD00041359
• Beilstein Number: 1858604
• PubChem SID: 162042475
• PubChem CID: 76236

CALCULATED PROPERTIES

• Acid pKa: 16.224463
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9334521
• LogD (pH = 7.4): 2.9334521
• Log P: 2.9334521
• Molar Refractivity: 50.704 cm^3
• Polarizability: 19.530489 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Liquid
• Boiling Point: 123-125°C/15mm; 251-252°C
• Density: 0.980
• Refractive Index: 1.5225

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - P832250

A semivolatile compound found in waste landfill leachates. It is used as an intermediate in the preparation of STN liquid crystals for display devices

REFERENCES

• Badoil, L. et al.: Anal. Bioanal. Chem., 393, 1043 (2009)
• Zuo, X. et al.: Liaon. Shif. Dax. Xue. Zir. Kex., 18, 316 (2009)