1-ethynyl-4-(heptyloxy)benzene

• ChemBase ID: 79475
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: O(c1ccc(cc1)C#C)CCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C#C
• InChI: InChI=1S/C15H20O/c1-3-5-6-7-8-13-16-15-11-9-14(4-2)10-12-15/h2,9-12H,3,5-8,13H2,1H3
• InChIKey: DQAKDXDJKLBWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(heptyloxy)benzene
• IUPAC Traditional name: 1-ethynyl-4-(heptyloxy)benzene
• Synonyms: 1-Ethynyl-4-[(hept-1-yl)oxy]benzene; 4-Ethynylphenyl hept-1-yl ether; 4-[(Hept-1-yl)oxy]benzonitrile; 1-eth-1-ynyl-4-(heptyloxy)benzene

Database IDs

• CAS Number: 79887-18-6
• MDL Number: MFCD00173875
• PubChem SID: 162044238
• PubChem CID: 2775115

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.624015
• LogD (pH = 7.4): 4.624015
• Log P: 4.624015
• Molar Refractivity: 65.3701 cm^3
• Polarizability: 26.511919 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%