1-ethynyl-4-(pentyloxy)benzene

• ChemBase ID: 79477
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: O(c1ccc(cc1)C#C)CCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)C#C
• InChI: InChI=1S/C13H16O/c1-3-5-6-11-14-13-9-7-12(4-2)8-10-13/h2,7-10H,3,5-6,11H2,1H3
• InChIKey: MKSWQHOPSDCVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(pentyloxy)benzene
• IUPAC Traditional name: 1-ethynyl-4-(pentyloxy)benzene
• Synonyms: 1-eth-1-ynyl-4-(pentyloxy)benzene; 1-Ethynyl-4-n-pentyloxybenzene; 4-Ethynylphenyl n-pentyl ether; 4-n-Pentyloxyphenylacetylene; 4-正戊氧基苯乙炔

Database IDs

• CAS Number: 79887-16-4
• MDL Number: MFCD00173877
• PubChem SID: 162044240
• PubChem CID: 2775119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7348776
• LogD (pH = 7.4): 3.7348776
• Log P: 3.7348776
• Molar Refractivity: 56.1681 cm^3
• Polarizability: 22.818617 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-115°C/2mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5310

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%; 99%