1-(4-methoxyphenyl)butan-1-one

• ChemBase ID: 34674
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(cc1)OC)CCC
• Canonical SMILES: CCCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3
• InChIKey: JLCDSZXBELPBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)butan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)butan-1-one
• Synonyms: 1-(4-Methoxyphenyl)butan-1-one; 4'-Methoxybutyrophenone; p-METHOXYBUTYROPHENONE; 1-(4-Methoxyphenyl)butan-1-one; 4-Butyrylanisole; 4'-Methoxybutyrophenone; 4'-甲氧基苯丁酮

Database IDs

• CAS Number: 4160-51-4
• EC Number: 223-995-5
• MDL Number: MFCD00027138
• Beilstein Number: 908286
• PubChem SID: 160997981
• PubChem CID: 77810

CALCULATED PROPERTIES

• Acid pKa: 17.516703
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5183265
• LogD (pH = 7.4): 2.5183265
• Log P: 2.5183265
• Molar Refractivity: 52.1519 cm^3
• Polarizability: 20.262161 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-128°C/4mm; 124-128°C/4mm
• Refractive Index: 1.5390
• Hydrophobicity(logP): 2.859

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05204510

MP Biomedicals Rare Chemical collection