1-[3-(propan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 27470
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(C(=O)C)cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C11H14O2/c1-8(2)13-11-6-4-5-10(7-11)9(3)12/h4-8H,1-3H3
• InChIKey: PFAYDCNYNRMAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(3-isopropoxyphenyl)ethanone
• Synonyms: 1-(3-Isopropoxyphenyl)ethanone; 1-(3-Isopropoxyphenyl)ethanone

Database IDs

• CAS Number: 114590-73-7
• MDL Number: MFCD01922015
• PubChem SID: 160990777
• PubChem CID: 5172843

CALCULATED PROPERTIES

• Acid pKa: 15.952341
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.146605
• LogD (pH = 7.4): 2.146605
• Log P: 2.146605
• Molar Refractivity: 52.0914 cm^3
• Polarizability: 20.26265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H14O2

DETAILS

Sigma Aldrich - CBR00428

Other Notes
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Legal Information
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