1-butoxy-4-ethynylbenzene

• ChemBase ID: 79478
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: O(c1ccc(cc1)C#C)CCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C#C
• InChI: InChI=1S/C12H14O/c1-3-5-10-13-12-8-6-11(4-2)7-9-12/h2,6-9H,3,5,10H2,1H3
• InChIKey: JMLXBCSKFMMFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-4-ethynylbenzene
• IUPAC Traditional name: 1-butoxy-4-ethynylbenzene
• Synonyms: 1-Butoxy-4-ethynylbenzene; 4-Butoxyphenylacetylene; 1-butoxy-4-eth-1-ynylbenzene

Database IDs

• CAS Number: 79887-15-3
• MDL Number: MFCD00173878
• PubChem SID: 162044241
• PubChem CID: 2775120

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.290309
• LogD (pH = 7.4): 3.290309
• Log P: 3.290309
• Molar Refractivity: 51.5671 cm^3
• Polarizability: 20.972065 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%