1-tert-butyl-4-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 271730
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C(#C)COc1ccc(C(C)(C)C)cc1
• Canonical SMILES: C#CCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H16O/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h1,6-9H,10H2,2-4H3
• InChIKey: LCKMFILTJDWOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1-tert-butyl-4-(prop-2-yn-1-yloxy)benzene
• Synonyms: 1-tert-butyl-4-(prop-2-yn-1-yloxy)benzene

Database IDs

• MDL Number: MFCD14631213
• PubChem SID: 164327640
• PubChem CID: 142674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.588714
• LogD (pH = 7.4): 3.588714
• Log P: 3.588714
• Molar Refractivity: 58.7673 cm^3
• Polarizability: 22.746637 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.487

Product Information

• Purity: 95%