3-(4-ethylphenyl)oxolane

• ChemBase ID: 63944
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1cc(C2COCC2)ccc1CC
• Canonical SMILES: CCc1ccc(cc1)C1COCC1
• InChI: InChI=1S/C12H16O/c1-2-10-3-5-11(6-4-10)12-7-8-13-9-12/h3-6,12H,2,7-9H2,1H3
• InChIKey: RDMIJKBOGKZXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)oxolane
• IUPAC Traditional name: 3-(4-ethylphenyl)oxolane
• Synonyms: 3-(4-Ethylphenyl)tetrahydrofuran

Database IDs

• CAS Number: 100058-36-4
• MDL Number: MFCD19443947
• PubChem SID: 162029683
• PubChem CID: 57416922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9871137
• LogD (pH = 7.4): 2.9871137
• Log P: 2.9871137
• Molar Refractivity: 54.7623 cm^3
• Polarizability: 21.203014 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%