1-(3,4-dipropoxyphenyl)ethan-1-one

• ChemBase ID: 233816
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1(cc(c(cc1)OCCC)OCCC)C(=O)C
• Canonical SMILES: CCCOc1cc(ccc1OCCC)C(=O)C
• InChI: InChI=1S/C14H20O3/c1-4-8-16-13-7-6-12(11(3)15)10-14(13)17-9-5-2/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: NBTJHXNUCAAKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dipropoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dipropoxyphenyl)ethanone
• Synonyms: 1-(3,4-dipropoxyphenyl)ethanone

Database IDs

• MDL Number: MFCD04623529
• PubChem SID: 164289726
• PubChem CID: 2398104

CALCULATED PROPERTIES

• Acid pKa: 16.14102
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9742115
• LogD (pH = 7.4): 2.9742115
• Log P: 2.9742115
• Molar Refractivity: 67.9324 cm^3
• Polarizability: 26.462624 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.595

Product Information

• Purity: 95%