1-methyl-3-(prop-2-yn-1-yloxy)benzene

• ChemBase ID: 271216
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(#C)COc1cc(ccc1)C
• Canonical SMILES: C#CCOc1cccc(c1)C
• InChI: InChI=1S/C10H10O/c1-3-7-11-10-6-4-5-9(2)8-10/h1,4-6,8H,7H2,2H3
• InChIKey: CVTRRYVALLYFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(prop-2-yn-1-yloxy)benzene
• IUPAC Traditional name: 1-methyl-3-(prop-2-yn-1-yloxy)benzene
• Synonyms: 1-methyl-3-(prop-2-yn-1-yloxy)benzene

Database IDs

• MDL Number: MFCD14631202
• PubChem SID: 164327126
• PubChem CID: 12360518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.557079
• LogD (pH = 7.4): 2.557079
• Log P: 2.557079
• Molar Refractivity: 45.1426 cm^3
• Polarizability: 17.210876 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%